ID: ALA30870

Max Phase: Preclinical

Molecular Formula: C18H28O3

Molecular Weight: 292.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCc1cccc(OC)c1C(=O)O

Standard InChI:  InChI=1S/C18H28O3/c1-3-4-5-6-7-8-9-10-12-15-13-11-14-16(21-2)17(15)18(19)20/h11,13-14H,3-10,12H2,1-2H3,(H,19,20)

Standard InChI Key:  XZYAYMRZTRZSTF-UHFFFAOYSA-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: 292.42

Molecular Weight (Monoisotopic): 292.2038

AlogP: 5.08

#Rotatable Bonds: 11

Polar Surface Area: 46.53

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.58

CX Basic pKa:

CX LogP: 5.99

CX LogD: 2.64

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.58

Np Likeness Score: 0.32

References

1. Hird NW, Milner PH.  (1994)  Synthesis and -lactamase inhibition of anacardic acids and their analogues,  4  (12): [10.1016/S0960-894X(01)80506-0]

Source

Source(1):

• Scientific Literature