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CHEMBRIDGE-ZINC00465487

 MMsINC code: MMs00624610
Type: Neutral
Formula: C12H7ClFNO3
SMILES:   Clc1cc([N+](=O)[O-])ccc1Oc1ccccc1F
InChI:   InChI=1/C12H7ClFNO3/c13-9-7-8(15(16)17)5-6-11(9)18-12-4-2-1-3-10(12)14/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.643 g/mol  logS: -4.98709  SlogP: 4.1796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107064  Sterimol/B1: 2.40443  Sterimol/B2: 4.09247  Sterimol/B3: 5.0068
  Sterimol/B4: 5.47107  Sterimol/L: 13.6115 
 
 Surface and Volume Properties
  Accessible surface: 437.297  Positive charged surface: 154.787  Negative charged surface: 282.509  Volume: 214.875
  Hydrophobic surface: 354.665  Hydrophilic surface: 82.632
 
 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.