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ENAMINE-ZINC03330714

 MMsINC code: MMs01376501
Type: Neutral
Formula: C12H7Cl2O3-
SMILES:   Clc1ccc(Cl)cc1-c1oc(C)c(c1)C(=O)[O-]
InChI:   InChI=1/C12H8Cl2O3/c1-6-8(12(15)16)5-11(17-6)9-4-7(13)2-3-10(9)14/h2-5H,1H3,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.091 g/mol  logS: -5.39053  SlogP: 2.92532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415984  Sterimol/B1: 2.56346  Sterimol/B2: 3.06868  Sterimol/B3: 3.5449
  Sterimol/B4: 6.4057  Sterimol/L: 13.1573 
 
 Surface and Volume Properties
  Accessible surface: 440.401  Positive charged surface: 162.361  Negative charged surface: 278.04  Volume: 219.625
  Hydrophobic surface: 346.721  Hydrophilic surface: 93.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs01376502
ENAMINE-ZINC03330714