ID: ALA463611

Max Phase: Preclinical

Molecular Formula: C17H26O2

Molecular Weight: 262.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)OC(C=C(C)C)C/C(C)=C1/CC=C(C)CC1

Standard InChI:  InChI=1S/C17H26O2/c1-12(2)10-17(19-15(5)18)11-14(4)16-8-6-13(3)7-9-16/h6,10,17H,7-9,11H2,1-5H3/b16-14-

Standard InChI Key:  JDDQDMUSABHSGX-PEZBUJJGSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 262.39

Molecular Weight (Monoisotopic): 262.1933

AlogP: 4.72

#Rotatable Bonds: 4

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.99

CX LogD: 3.99

Aromatic Rings: 0

Heavy Atoms: 19

QED Weighted: 0.54

Np Likeness Score: 2.72

References

1. König GM, Wright AD..  (1997)  Laurencia rigida: chemical investigations of its antifouling dichloromethane extract.,  60  (10): [PMID:9358636] [10.1021/np970181r]

Source

Source(1):

• Scientific Literature