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CHEMBRIDGE-ZINC00436355

 MMsINC code: MMs00614466
Type: Neutral
Formula: C9H5Cl2NO3
SMILES:   ClC(Cl)=CC(=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C9H5Cl2NO3/c10-9(11)5-8(13)6-2-1-3-7(4-6)12(14)15/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.049 g/mol  logS: -4.63791  SlogP: 3.2054  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.03868e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0987  Sterimol/B3: 2.55823
  Sterimol/B4: 6.09  Sterimol/L: 13.7115 
 
 Surface and Volume Properties
  Accessible surface: 405.483  Positive charged surface: 101.739  Negative charged surface: 303.745  Volume: 190.25
  Hydrophobic surface: 290.151  Hydrophilic surface: 115.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.