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APOLLO-ZINC00077457

 MMsINC code: MMs00042388
Type: Neutral
Formula: C12H7Cl2NO3
SMILES:   Clc1cc([N+](=O)[O-])ccc1Oc1ccc(Cl)cc1
InChI:   InChI=1/C12H7Cl2NO3/c13-8-1-4-10(5-2-8)18-12-6-3-9(15(16)17)7-11(12)14/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7094 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: 0.0840008  Sterimol/B1: 2.31907  Sterimol/B2: 4.01108  Sterimol/B3: 4.4471
  Sterimol/B4: 5.40095  Sterimol/L: 14.725 
 
 Surface and Volume Properties
  Accessible surface: 458.634  Positive charged surface: 146.386  Negative charged surface: 312.248  Volume: 227.5
  Hydrophobic surface: 378.02  Hydrophilic surface: 80.614
 
 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.