Type:
Small moleculeAlogP:
1.43Polar Surface Area:
49.33HBA:
2HBD:
2#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
YQED Weighted:
0.81DETAILS
ALA4098618Name:
(R)-gamma-(2-fluorobenzyl)-L-prolineCas Number:
1049977-87-8Mol. Formula:
C12H14FNO2M.W.:
223.25Type:
Small moleculeAlogP:
1.43Polar Surface Area:
49.33HBA:
2HBD:
2#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
YQED Weighted:
0.81DETAILS
ALA4098554Name:
(R)-gamma-(2-nitro-benzyl)-L-proline hydrochlorideCas Number:
1049734-78-2Mol. Formula:
C12H15ClN2O4M.W.:
286.72Type:
Small moleculeAlogP:
1.20Polar Surface Area:
92.47HBA:
4HBD:
2#RO5 Violations:
---#Rotatable Bonds:
4Passes Ro3:
NQED Weighted:
0.62DETAILS
ALA4097017Name:
(R)-gamma-(2-chlorobenzyl)-L-proline HydrochlorideCas Number:
1049733-67-6Mol. Formula:
C12H15Cl2NO2M.W.:
276.16Type:
Small moleculeAlogP:
1.95Polar Surface Area:
49.33HBA:
2HBD:
2#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
YQED Weighted:
0.85DETAILS
Type:
Small moleculeAlogP:
-0.03Polar Surface Area:
63.32HBA:
2HBD:
2#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.51DETAILS- ALA4095986
Name:
(L)-glutamate-gamma-(alpha-naphthylamide)Cas Number:
28401-75-4Mol. Formula:
C15H16N2O3M.W.:
272.30Type:
Small moleculeAlogP:
1.97Polar Surface Area:
92.42HBA:
3HBD:
3#RO5 Violations:
---#Rotatable Bonds:
5Passes Ro3:
NQED Weighted:
0.78DETAILS - ALA4095282
Name:
(DL)-2-amino-succinic acid 4-ethyl esterCas Number:
21860-86-6Mol. Formula:
C6H11NO4M.W.:
161.16Type:
Small moleculeAlogP:
-0.65Polar Surface Area:
89.62HBA:
4HBD:
2#RO5 Violations:
---#Rotatable Bonds:
4Passes Ro3:
NQED Weighted:
0.53DETAILS -
Type:
Small moleculeAlogP:
1.53Polar Surface Area:
58.56HBA:
3HBD:
2#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
YQED Weighted:
0.84DETAILS - ALA4103658
Name:
(DL)-3-fluoro-4-methyl phenylglycineCas Number:
1239646-79-7Mol. Formula:
C9H10ClNO2M.W.:
199.64Type:
Small moleculeAlogP:
1.73Polar Surface Area:
63.32HBA:
2HBD:
2#RO5 Violations:
---#Rotatable Bonds:
2Passes Ro3:
NQED Weighted:
0.76DETAILS -
Type:
Small moleculeAlogP:
1.43Polar Surface Area:
49.33HBA:
2HBD:
2#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
YQED Weighted:
0.81DETAILS -
Type:
Small moleculeAlogP:
0.10Polar Surface Area:
112.08HBA:
3HBD:
2#RO5 Violations:
---#Rotatable Bonds:
4Passes Ro3:
NQED Weighted:
0.33DETAILS -
Type:
Small moleculeAlogP:
0.83Polar Surface Area:
63.32HBA:
3HBD:
2#RO5 Violations:
---#Rotatable Bonds:
2Passes Ro3:
NQED Weighted:
0.67DETAILS - ALA4102013
Name:
(R)-gamma-(3,4-difluorobenzyl)-L-prolineCas Number:
1049743-09-0Mol. Formula:
C12H13F2NO2M.W.:
241.24Type:
Small moleculeAlogP:
1.57Polar Surface Area:
49.33HBA:
2HBD:
2#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
YQED Weighted:
0.84DETAILS - ALA4101691
Name:
(L)-4-trifluoromethylphenylglycineCas Number:
144789-75-3Mol. Formula:
C9H8F3NO2M.W.:
219.16Type:
Small moleculeAlogP:
1.79Polar Surface Area:
63.32HBA:
2HBD:
2#RO5 Violations:
---#Rotatable Bonds:
2Passes Ro3:
NQED Weighted:
0.80DETAILS - ALA4101687
Name:
(L)-4-hydroxy-isoleucineCas Number:
781658-23-9(Water)Mol. Formula:
C6H13NO3M.W.:
147.17Type:
Small moleculeAlogP:
-0.58Polar Surface Area:
83.55HBA:
3HBD:
3#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.50DETAILS - ALA4101466
Name:
(R)-gamma-(2-cyanobenzyl)-L-proline HydrochlorideCas Number:
1049743-86-3Mol. Formula:
C13H15ClN2O2M.W.:
266.73Type:
Small moleculeAlogP:
1.16Polar Surface Area:
73.12HBA:
3HBD:
2#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.82DETAILS -
Type:
Small moleculeAlogP:
-0.03Polar Surface Area:
103.78HBA:
4HBD:
4#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.54DETAILS -
Type:
Small moleculeAlogP:
2.31Polar Surface Area:
49.33HBA:
2HBD:
2#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
YQED Weighted:
0.89DETAILS - ALA4100815
Name:
(R)-gamma-(4-cyanobenzyl)-L-proline HydrochlorideCas Number:
1266111-77-6Mol. Formula:
C13H15ClN2O2M.W.:
266.73Type:
Small moleculeAlogP:
1.16Polar Surface Area:
73.12HBA:
3HBD:
2#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.82DETAILS - ALA4099659
Name:
2-aminoadamantine-2-carboxylic acidCas Number:
58620-87-4Mol. Formula:
C12H19NO2M.W.:
209.29Type:
Small moleculeAlogP:
1.47Polar Surface Area:
63.32HBA:
2HBD:
2#RO5 Violations:
---#Rotatable Bonds:
2Passes Ro3:
NQED Weighted:
0.72DETAILS
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