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ASINEX-ZINC02053441

 MMsINC code: MMs00261227
Type: Tautomer
Formula: C16H9NO4
SMILES:   O=C1/C(/c2c(cccc2)C1=O)=C\c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H9NO4/c18-15-13-4-2-1-3-12(13)14(16(15)19)9-10-5-7-11(8-6-10)17(20)21/h1-9H/b14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.251 g/mol  logS: -5.21708  SlogP: 2.9008  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0656084  Sterimol/B1: 2.41835  Sterimol/B2: 2.71549  Sterimol/B3: 3.74665
  Sterimol/B4: 7.38681  Sterimol/L: 13.9889 
 
 Surface and Volume Properties
  Accessible surface: 464.326  Positive charged surface: 191.684  Negative charged surface: 272.643  Volume: 244.625
  Hydrophobic surface: 285.143  Hydrophilic surface: 179.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00261226
ASINEX-ZINC02053441