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CHEMSTAR-ZINC02565481

 MMsINC code: MMs01081614
Type: Neutral
Formula: C12H7Cl2NO3
SMILES:   Clc1cc(Oc2ccc([N+](=O)[O-])cc2)ccc1Cl
InChI:   InChI=1/C12H7Cl2NO3/c13-11-6-5-10(7-12(11)14)18-9-3-1-8(2-4-9)15(16)17/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.098 g/mol  logS: -5.4264  SlogP: 4.6939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111773  Sterimol/B1: 3.07481  Sterimol/B2: 3.65237  Sterimol/B3: 4.67629
  Sterimol/B4: 5.32233  Sterimol/L: 14.7347 
 
 Surface and Volume Properties
  Accessible surface: 456.33  Positive charged surface: 146.83  Negative charged surface: 309.5  Volume: 229.375
  Hydrophobic surface: 375.102  Hydrophilic surface: 81.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.