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NCID-ZINC01667490

 MMsINC code: MMs02303664
Type: Neutral
Formula: C12H9NO3
SMILES:   O(c1cc([N+](=O)[O-])ccc1)c1ccccc1
InChI:   InChI=1/C12H9NO3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5374 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: 0.137005  Sterimol/B1: 3.09768  Sterimol/B2: 4.16114  Sterimol/B3: 4.62148
  Sterimol/B4: 4.65189  Sterimol/L: 12.8908 
 
 Surface and Volume Properties
  Accessible surface: 413.176  Positive charged surface: 187.755  Negative charged surface: 225.42  Volume: 197.125
  Hydrophobic surface: 333.165  Hydrophilic surface: 80.011
 
 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.