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NCID-ZINC04826212

 MMsINC code: MMs02410581
Type: Neutral
Formula: C17H13NO3
SMILES:   O=C/1c2c(CC\C\1=C\c1cc([N+](=O)[O-])ccc1)cccc2
InChI:   InChI=1/C17H13NO3/c19-17-14(9-8-13-5-1-2-7-16(13)17)10-12-4-3-6-15(11-12)18(20)21/h1-7,10-11H,8-9H2/b14-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.295 g/mol  logS: -5.14257  SlogP: 3.80727  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0775892  Sterimol/B1: 3.04105  Sterimol/B2: 3.33775  Sterimol/B3: 4.12661
  Sterimol/B4: 4.55  Sterimol/L: 15.8875 
 
 Surface and Volume Properties
  Accessible surface: 492.956  Positive charged surface: 232.508  Negative charged surface: 260.448  Volume: 261.25
  Hydrophobic surface: 375.725  Hydrophilic surface: 117.231
 
 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.