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NCID-ZINC05567809

 MMsINC code: MMs02476221
Type: Neutral
Formula: C14H12ClNO3
SMILES:   Clc1ccc(cc1)\C=C/c1onc(c1)C(OCC)=O
InChI:   InChI=1/C14H12ClNO3/c1-2-18-14(17)13-9-12(19-16-13)8-5-10-3-6-11(15)7-4-10/h3-9H,2H2,1H3/b8-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.707 g/mol  logS: -4.02758  SlogP: 3.6751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04287  Sterimol/B1: 2.70351  Sterimol/B2: 3.57592  Sterimol/B3: 4.70545
  Sterimol/B4: 6.51393  Sterimol/L: 14.2846 
 
 Surface and Volume Properties
  Accessible surface: 508.064  Positive charged surface: 266.042  Negative charged surface: 242.022  Volume: 249.375
  Hydrophobic surface: 414.64  Hydrophilic surface: 93.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.