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CHEMBRIDGE-ZINC00437277

 MMsINC code: MMs00614802
Type: Neutral
Formula: C15H15NO2
SMILES:   O=[N+]([O-])c1ccc(cc1)Cc1cc(ccc1C)C
InChI:   InChI=1/C15H15NO2/c1-11-3-4-12(2)14(9-11)10-13-5-7-15(8-6-13)16(17)18/h3-9H,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.29 g/mol  logS: -5.23933  SlogP: 3.80241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133428  Sterimol/B1: 2.36419  Sterimol/B2: 3.04977  Sterimol/B3: 4.37129
  Sterimol/B4: 7.12464  Sterimol/L: 13.4678 
 
 Surface and Volume Properties
  Accessible surface: 465.18  Positive charged surface: 233.694  Negative charged surface: 231.486  Volume: 238.75
  Hydrophobic surface: 383.61  Hydrophilic surface: 81.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.