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ACROSORGANICS-ZINC00159534

 MMsINC code: MMs00005884
Type: Neutral
Formula: C12H9NO3
SMILES:   O(c1ccccc1[N+](=O)[O-])c1ccccc1
InChI:   InChI=1/C12H9NO3/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.208 g/mol  logS: -3.95782  SlogP: 3.3871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104657  Sterimol/B1: 3.32642  Sterimol/B2: 3.35968  Sterimol/B3: 4.1753
  Sterimol/B4: 5.01431  Sterimol/L: 12.229 
 
 Surface and Volume Properties
  Accessible surface: 409.488  Positive charged surface: 192.494  Negative charged surface: 216.994  Volume: 195.125
  Hydrophobic surface: 329.76  Hydrophilic surface: 79.728
 
 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.