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PUBCHEM-ZINC05212404

 MMsINC code: MMs03224583
Type: Neutral
Formula: C17H15NO3
SMILES:   O=C(\C=C\c1cc([N+](=O)[O-])ccc1)c1ccc(cc1C)C
InChI:   InChI=1/C17H15NO3/c1-12-6-8-16(13(2)10-12)17(19)9-7-14-4-3-5-15(11-14)18(20)21/h3-11H,1-2H3/b9-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.311 g/mol  logS: -5.70158  SlogP: 4.10774  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00534518  Sterimol/B1: 2.41022  Sterimol/B2: 2.51691  Sterimol/B3: 2.97401
  Sterimol/B4: 6.19595  Sterimol/L: 17.5651 
 
 Surface and Volume Properties
  Accessible surface: 526.456  Positive charged surface: 249.188  Negative charged surface: 277.267  Volume: 271.625
  Hydrophobic surface: 420.42  Hydrophilic surface: 106.036
 
 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.