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MAYBRIDGE-ZINC00166532

 MMsINC code: MMs02145217
Type: Neutral
Formula: C12H7Cl2NO3
SMILES:   Clc1cccc(Cl)c1Oc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H7Cl2NO3/c13-10-2-1-3-11(14)12(10)18-9-6-4-8(5-7-9)15(16)17/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5875 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: 0.129147  Sterimol/B1: 3.49539  Sterimol/B2: 4.74859  Sterimol/B3: 4.75219
  Sterimol/B4: 4.86893  Sterimol/L: 13.6067 
 
 Surface and Volume Properties
  Accessible surface: 450.413  Positive charged surface: 146.994  Negative charged surface: 303.42  Volume: 226.625
  Hydrophobic surface: 368.922  Hydrophilic surface: 81.491
 
 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.