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NCID-ZINC05437769

 MMsINC code: MMs02462212
Type: Neutral
Formula: C9H6ClNO3
SMILES:   ClC(=O)\C=C/c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H6ClNO3/c10-9(12)6-3-7-1-4-8(5-2-7)11(13)14/h1-6H/b6-3-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.604 g/mol  logS: -3.80708  SlogP: 2.6389  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0618407  Sterimol/B1: 2.097  Sterimol/B2: 3.4386  Sterimol/B3: 3.79759
  Sterimol/B4: 4.71533  Sterimol/L: 12.0691 
 
 Surface and Volume Properties
  Accessible surface: 373.166  Positive charged surface: 124.157  Negative charged surface: 249.009  Volume: 171.75
  Hydrophobic surface: 196.502  Hydrophilic surface: 176.664
 
 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.