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ENAMINE-ZINC00133420

 MMsINC code: MMs01224987
Type: Ionized
Formula: C12H7Cl2O4-
SMILES:   Clc1ccc(Cl)cc1OCc1oc(cc1)C(=O)[O-]
InChI:   InChI=1/C12H8Cl2O4/c13-7-1-3-9(14)11(5-7)17-6-8-2-4-10(18-8)12(15)16/h1-5H,6H2,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.09 g/mol  logS: -4.80608  SlogP: 2.7953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00511121  Sterimol/B1: 2.37869  Sterimol/B2: 2.39209  Sterimol/B3: 4.73157
  Sterimol/B4: 5.16077  Sterimol/L: 15.3062 
 
 Surface and Volume Properties
  Accessible surface: 474.97  Positive charged surface: 158.568  Negative charged surface: 316.402  Volume: 230.75
  Hydrophobic surface: 362.758  Hydrophilic surface: 112.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs01224986
ENAMINE-ZINC00133420