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APOLLO-ZINC00091993

MMsINC code: MMs00042605

Type: Neutral
Formula: C13H11NO3
SMILES:   O(Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H11NO3/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=69.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.235 g/mol  logS: -3.99339  SlogP: 3.4402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688051  Sterimol/B1: 3.61695  Sterimol/B2: 3.61713  Sterimol/B3: 3.62141
  Sterimol/B4: 3.86697  Sterimol/L: 15.5685 
 
 Surface and Volume Properties
  Accessible surface: 451.154  Positive charged surface: 209.152  Negative charged surface: 242.002  Volume: 216
  Hydrophobic surface: 360.171  Hydrophilic surface: 90.983
 
 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.