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ALFAAESAR-ZINC00071446

 MMsINC code: MMs00019443
Type: Neutral
Formula: C12H7Cl2NO3
SMILES:   Clc1cc(Cl)ccc1Oc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6091 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: 0.0854803  Sterimol/B1: 2.40075  Sterimol/B2: 3.40991  Sterimol/B3: 4.07791
  Sterimol/B4: 5.33161  Sterimol/L: 14.3193 
 
 Surface and Volume Properties
  Accessible surface: 462.807  Positive charged surface: 147.174  Negative charged surface: 315.633  Volume: 227.625
  Hydrophobic surface: 380.257  Hydrophilic surface: 82.55
 
 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.