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CHEMBRIDGE-ZINC00454505

 MMsINC code: MMs00620130
Type: Neutral
Formula: C14H9Cl2NO4
SMILES:   Clc1cc(cc(Cl)c1OCc1cc([N+](=O)[O-])ccc1)C=O
InChI:   InChI=1/C14H9Cl2NO4/c15-12-5-10(7-18)6-13(16)14(12)21-8-9-2-1-3-11(4-9)17(19)20/h1-7H,8H2

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Potential Energy
Epot(MMFF94)=79.8957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.135 g/mol  logS: -5.46808  SlogP: 4.5595  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0140093  Sterimol/B1: 2.38569  Sterimol/B2: 2.91868  Sterimol/B3: 3.07556
  Sterimol/B4: 6.5121  Sterimol/L: 15.9763 
 
 Surface and Volume Properties
  Accessible surface: 507.808  Positive charged surface: 190.435  Negative charged surface: 317.373  Volume: 264.75
  Hydrophobic surface: 350.284  Hydrophilic surface: 157.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.