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CHEMDIV-ZINC00133422

 MMsINC code: MMs00834281
Type: Ionized
Formula: C12H7Cl2O4-
SMILES:   Clc1cc(Cl)ccc1OCc1oc(cc1)C(=O)[O-]
InChI:   InChI=1/C12H8Cl2O4/c13-7-1-3-10(9(14)5-7)17-6-8-2-4-11(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)=49.0859 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: 0.00503234  Sterimol/B1: 2.3827  Sterimol/B2: 2.38851  Sterimol/B3: 2.58619
  Sterimol/B4: 6.27222  Sterimol/L: 16.4728 
 
 Surface and Volume Properties
  Accessible surface: 473.942  Positive charged surface: 157.894  Negative charged surface: 316.048  Volume: 231
  Hydrophobic surface: 362.247  Hydrophilic surface: 111.695
 
 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:


MMs00834280
CHEMDIV-ZINC00133422