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CHEMDIV-ZINC00210119

 MMsINC code: MMs00840211
Type: Neutral
Formula: C13H15NO2
SMILES:   O(C(=O)c1n(c2c(cc(cc2)C)c1)C)CC
InChI:   InChI=1/C13H15NO2/c1-4-16-13(15)12-8-10-7-9(2)5-6-11(10)14(12)3/h5-8H,4H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.9609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.268 g/mol  logS: -2.90457  SlogP: 3.02262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153112  Sterimol/B1: 2.50164  Sterimol/B2: 2.51561  Sterimol/B3: 3.63809
  Sterimol/B4: 4.60404  Sterimol/L: 15.2593 
 
 Surface and Volume Properties
  Accessible surface: 450.032  Positive charged surface: 291.296  Negative charged surface: 153.323  Volume: 225.625
  Hydrophobic surface: 382.522  Hydrophilic surface: 67.51
 
 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.