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LOPAC-ZINC00388510

 MMsINC code: MMs02125383
Type: Neutral
Formula: C9H4Cl2O2
SMILES:   ClC=1c2c(cccc2)C(OC=1Cl)=O
InChI:   InChI=1/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.035 g/mol  logS: -4.43266  SlogP: 3.0696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00836819  Sterimol/B1: 2.23648  Sterimol/B2: 2.46311  Sterimol/B3: 3.59872
  Sterimol/B4: 5.65953  Sterimol/L: 11.2123 
 
 Surface and Volume Properties
  Accessible surface: 356.618  Positive charged surface: 119.07  Negative charged surface: 237.548  Volume: 166.625
  Hydrophobic surface: 283.589  Hydrophilic surface: 73.029
 
 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.