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NCID-ZINC01641061

 MMsINC code: MMs02283087
Type: Neutral
Formula: C10H9ClO3
SMILES:   Clc1ccc(OC(OCC=C)=O)cc1
InChI:   InChI=1/C10H9ClO3/c1-2-7-13-10(12)14-9-5-3-8(11)4-6-9/h2-6H,1,7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.632 g/mol  logS: -3.03838  SlogP: 3.0414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279592  Sterimol/B1: 2.85025  Sterimol/B2: 2.86639  Sterimol/B3: 3.39012
  Sterimol/B4: 4.15499  Sterimol/L: 15.631 
 
 Surface and Volume Properties
  Accessible surface: 427.418  Positive charged surface: 201.466  Negative charged surface: 225.953  Volume: 190.875
  Hydrophobic surface: 312.312  Hydrophilic surface: 115.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.