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PUBCHEM-ZINC00363153

 MMsINC code: MMs02663043
Type: Neutral
Formula: C14H13NO2
SMILES:   O(C(=O)c1cc(ccc1)C)c1ncc(cc1)C
InChI:   InChI=1/C14H13NO2/c1-10-4-3-5-12(8-10)14(16)17-13-7-6-11(2)9-15-13/h3-9H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.263 g/mol  logS: -3.18645  SlogP: 2.91764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00638662  Sterimol/B1: 2.36029  Sterimol/B2: 2.51232  Sterimol/B3: 2.514
  Sterimol/B4: 5.95181  Sterimol/L: 15.5247 
 
 Surface and Volume Properties
  Accessible surface: 470.529  Positive charged surface: 289.226  Negative charged surface: 181.303  Volume: 227.125
  Hydrophobic surface: 422.44  Hydrophilic surface: 48.089
 
 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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Ions/Tautomers related molecules: no related molecules available.