ID: ALA1817793

Max Phase: Preclinical

Molecular Formula: C16H16O3

Molecular Weight: 256.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(OC)c(/C=C/c2ccc(O)cc2)c1

Standard InChI:  InChI=1S/C16H16O3/c1-18-15-9-10-16(19-2)13(11-15)6-3-12-4-7-14(17)8-5-12/h3-11,17H,1-2H3/b6-3+

Standard InChI Key:  BNRNMDDZOVLOBQ-ZZXKWVIFSA-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: 256.30

Molecular Weight (Monoisotopic): 256.1099

AlogP: 3.58

#Rotatable Bonds: 4

Polar Surface Area: 38.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.99

CX Basic pKa:

CX LogP: 3.69

CX LogD: 3.68

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.85

Np Likeness Score: 0.27

References

1. Albert S, Horbach R, Deising HB, Siewert B, Csuk R..  (2011)  Synthesis and antimicrobial activity of (E) stilbene derivatives.,  19  (17): [PMID:21803587] [10.1016/j.bmc.2011.07.015]

2. Csuk R, Albert S, Siewert B, Schwarz S..  (2012)  Synthesis and biological evaluation of novel (E) stilbene-based antitumor agents.,  54  [PMID:22749392] [10.1016/j.ejmech.2012.06.015]

Source

Source(1):

• Scientific Literature