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PUBCHEM-ZINC00283716

MMsINC code: MMs02650317

Type: Neutral
Formula: C13H11NO3
SMILES:   Oc1ccc(cc1[N+](=O)[O-])Cc1ccccc1
InChI:   InChI=1/C13H11NO3/c15-13-7-6-11(9-12(13)14(16)17)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.4161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.235 g/mol  logS: -3.92954  SlogP: 2.89117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123816  Sterimol/B1: 2.16725  Sterimol/B2: 4.34601  Sterimol/B3: 4.56062
  Sterimol/B4: 4.89422  Sterimol/L: 12.4412 
 
 Surface and Volume Properties
  Accessible surface: 431.373  Positive charged surface: 216.246  Negative charged surface: 215.127  Volume: 213.125
  Hydrophobic surface: 312.238  Hydrophilic surface: 119.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.