ID: ALA2263545

Max Phase: Preclinical

Molecular Formula: C16H18N2O4

Molecular Weight: 302.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC1/C(=N\O)CC(c2ccco2)N(C=O)C1c1ccco1

Standard InChI:  InChI=1S/C16H18N2O4/c1-2-11-12(17-20)9-13(14-5-3-7-21-14)18(10-19)16(11)15-6-4-8-22-15/h3-8,10-11,13,16,20H,2,9H2,1H3/b17-12-

Standard InChI Key:  HPWJVRMZILFMMC-ATVHPVEESA-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: 302.33

Molecular Weight (Monoisotopic): 302.1267

AlogP: 3.37

#Rotatable Bonds: 4

Polar Surface Area: 79.18

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.67

CX Basic pKa: 0.81

CX LogP: 2.04

CX LogD: 2.03

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.53

Np Likeness Score: 0.16

References

1. Jayabharathi J, Manimekalai A, Padmavathy M.  (2011)  Synthesis, spectral, theoretical, and antimicrobial screening of some heterocyclic oximes,  20  (7): [10.1007/s00044-010-9427-x]

Source

Source(1):

• Scientific Literature