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ENAMINE-ZINC06611805

 MMsINC code: MMs01686603
Type: Neutral
Formula: C17H15NO3
SMILES:   O=C(\C=C\c1cc(ccc1C)C)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C17H15NO3/c1-12-6-7-13(2)14(10-12)8-9-17(19)15-4-3-5-16(11-15)18(20)21/h3-11H,1-2H3/b9-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0703 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: 0.00567378  Sterimol/B1: 1.969  Sterimol/B2: 2.5122  Sterimol/B3: 2.51441
  Sterimol/B4: 7.74623  Sterimol/L: 16.4744 
 
 Surface and Volume Properties
  Accessible surface: 530.353  Positive charged surface: 240.332  Negative charged surface: 290.02  Volume: 274.125
  Hydrophobic surface: 413.252  Hydrophilic surface: 117.101
 
 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.