Compounds

ALA5267197

Name:
Shoreaketone

Mol. Formula:
C56H42O11

M.W.:
890.94

Type:
---

AlogP:
10.20

Polar Surface Area:
186.37

HBA:
11

HBD:
7

#RO5 Violations:
4

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA5266515

Name:
Balticol D

Mol. Formula:
C14H16O6

M.W.:
280.28

Type:
---

AlogP:
0.73

Polar Surface Area:
104.06

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA5266451

Name:
Verlamelin B

Mol. Formula:
C44H69N7O11

M.W.:
872.07

Type:
---

AlogP:
1.52

Polar Surface Area:
275.66

HBA:
11

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA5266261

Name:
Aspergillipeptide D

Mol. Formula:
C40H49N5O8

M.W.:
727.86

Type:
---

AlogP:
2.38

Polar Surface Area:
166.61

HBA:
8

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA5221113

Name:
3,3'-(2-methyl-5-nitropyrimidine-4,6-diyl)bis(3,6,9,12-tetraazadispiro[5.2.Show More⌵

Mol. Formula:
C31H58Br4N11O2+

M.W.:
936.50

1 activity values

1 unique targets

Type:
---

AlogP:
-0.39

Polar Surface Area:
99.46

HBA:
8

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA5221073

Name:
3,3'-(2-methyl-5-nitropyrimidine-4,6-diyl)bis(3,7,10,13-tetraazadispiro[6.2Show More⌵

Mol. Formula:
C33H62Br4N11O2+

M.W.:
964.55

3 activity values

3 unique targets

Type:
---

AlogP:
0.39

Polar Surface Area:
99.46

HBA:
8

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA5220957

Name:
3,3'-(2-methyl-5-nitropyrimidine-4,6-diyl)bis(3,6,9,12-tetraazadispiro[5.2.Show More⌵

Mol. Formula:
C29H66Cl4N11O8+

M.W.:
838.73

3 activity values

3 unique targets

Type:
---

AlogP:
-1.17

Polar Surface Area:
99.46

HBA:
8

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA5281959

Name:
12a-Dehydroxyisoterreulactone A

Mol. Formula:
C27H32O7

M.W.:
468.55

Type:
---

AlogP:
4.27

Polar Surface Area:
95.20

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA5281767

Name:
Kuwanon X

Mol. Formula:
C34H30O9

M.W.:
582.61

Type:
---

AlogP:
6.22

Polar Surface Area:
178.91

HBA:
9

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA5279969

Name:
Kellerin

Mol. Formula:
C26H34O6

M.W.:
442.55

Type:
---

AlogP:
4.71

Polar Surface Area:
85.97

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA5279611

Name:
Balticol E

Mol. Formula:
C14H18O6

M.W.:
282.29

Type:
---

AlogP:
0.52

Polar Surface Area:
107.22

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA5279335

Name:
Balticol C

Mol. Formula:
C12H14O6

M.W.:
254.24

Type:
---

AlogP:
-0.26

Polar Surface Area:
107.22

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA5278362

Name:
(4S)-10-hydroxy-10-methyl-11-oxo-dodec-2-en-1,4-olide

Mol. Formula:
C13H20O4

M.W.:
240.30

Type:
---

AlogP:
1.76

Polar Surface Area:
63.60

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA5276394

Name:
Balticol F

Mol. Formula:
C15H18O6

M.W.:
294.30

Type:
---

AlogP:
1.54

Polar Surface Area:
85.22

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA5275862

Name:
4-((4-acetyl-5-(4-methoxyphenyl)-4,5-dihydro-1,3,4-oxadiazol-2-yl)methoxy)-Show More⌵

Mol. Formula:
C21H18N2O6

M.W.:
394.38

Type:
---

AlogP:
3.07

Polar Surface Area:
90.57

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA5275645

Name:
Ethyl 2-((6-(2-chloroethyl)-5-methyl-7-oxo-4,5,6,7-tetrahydro-[1,2,4]triazoShow More⌵

Mol. Formula:
C12H17ClN4O3S

M.W.:
332.81

Type:
---

AlogP:
1.63

Polar Surface Area:
86.11

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA5274791

Name:
2-acetylbenzo[d][1,2]selenazol-3(2H)-one

Mol. Formula:
C9H7NO2Se

M.W.:
240.12

Type:
---

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA5274775

Name:
Balticolid

Mol. Formula:
C12H16O4

M.W.:
224.26

Type:
---

AlogP:
1.14

Polar Surface Area:
63.60

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA5274357

Name:
N-(2-(4-chlorophenyl)-4-oxothiazolidin-3-yl)-2-((2-oxo-2H-chromen-4-yl)oxy)Show More⌵

Mol. Formula:
C20H15ClN2O5S

M.W.:
430.87

Type:
---

AlogP:
3.13

Polar Surface Area:
88.85

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA5273965

Name:
Moracin M 3'-O-beta-glucanopyranoside

Mol. Formula:
C20H20O9

M.W.:
404.37

Type:
---

AlogP:
0.69

Polar Surface Area:
152.98

HBA:
9

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.37

DETAILS