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ACROSORGANICS-ZINC01591841

 MMsINC code: MMs00009681
Type: Neutral
Formula: C9H7NO3
SMILES:   O=C\C=C\c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H7NO3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h1-7H/b2-1+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.159 g/mol  logS: -2.68704  SlogP: 1.8069  Reactive groups: 1
 
 Topological Properties
  Globularity: 9.53159e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09866  Sterimol/B3: 2.50128
  Sterimol/B4: 5.11252  Sterimol/L: 13.0132 
 
 Surface and Volume Properties
  Accessible surface: 361.725  Positive charged surface: 150.811  Negative charged surface: 210.914  Volume: 161.25
  Hydrophobic surface: 209.93  Hydrophilic surface: 151.795
 
 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.