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IFLAB-ZINC00118078

MMsINC code: MMs01974221

Type: Neutral
Formula: C13H11ClO3
SMILES:   Clc1c(cc(OC(=O)c2occc2)cc1C)C
InChI:   InChI=1/C13H11ClO3/c1-8-6-10(7-9(2)12(8)14)17-13(15)11-4-3-5-16-11/h3-7H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=63.2705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.681 g/mol  logS: -4.30574  SlogP: 3.76904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504504  Sterimol/B1: 2.18428  Sterimol/B2: 3.00902  Sterimol/B3: 3.59019
  Sterimol/B4: 7.29573  Sterimol/L: 14.748 
 
 Surface and Volume Properties
  Accessible surface: 458.288  Positive charged surface: 223.407  Negative charged surface: 234.882  Volume: 225.5
  Hydrophobic surface: 410.038  Hydrophilic surface: 48.25
 
 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.