ID: ALA5266037

Max Phase: Preclinical

Molecular Formula: C17H16O4

Molecular Weight: 284.31

Representations

Canonical SMILES:  CC(=O)c1c(O)cc2c3c(cccc13)C=C(C[C@@H](C)O)O2

Standard InChI:  InChI=1S/C17H16O4/c1-9(18)6-12-7-11-4-3-5-13-16(10(2)19)14(20)8-15(21-12)17(11)13/h3-5,7-9,18,20H,6H2,1-2H3/t9-/m1/s1

Standard InChI Key:  FBKOUWICWYOTKJ-SECBINFHSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 284.31

Molecular Weight (Monoisotopic): 284.1049

AlogP: 3.25

#Rotatable Bonds: 3

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.78

CX Basic pKa:

CX LogP: 2.35

CX LogD: 2.33

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.85

Np Likeness Score: 1.07

References

1. Yi M, Lin S, Zhang B, Jin H, Ding L..  (2020)  Antiviral potential of natural products from marine microbes.,  207  [PMID:32937282] [10.1016/j.ejmech.2020.112790]

Source

Source(1):

• Scientific Literature