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ASINEX-ZINC00332370

 MMsINC code: MMs00119791
Type: Neutral
Formula: C14H11NO3
SMILES:   O=C(c1cc([N+](=O)[O-])ccc1)c1ccc(cc1)C
InChI:   InChI=1/C14H11NO3/c1-10-5-7-11(8-6-10)14(16)12-3-2-4-13(9-12)15(17)18/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.246 g/mol  logS: -4.72184  SlogP: 3.13422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322208  Sterimol/B1: 2.66239  Sterimol/B2: 2.75978  Sterimol/B3: 4.0698
  Sterimol/B4: 5.66597  Sterimol/L: 13.4545 
 
 Surface and Volume Properties
  Accessible surface: 444.59  Positive charged surface: 203.298  Negative charged surface: 241.292  Volume: 224.375
  Hydrophobic surface: 331.159  Hydrophilic surface: 113.431
 
 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.