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AURORAFEINCHEMIE-ZINC00519107

 MMsINC code: MMs00447264
Type: Neutral
Formula: C14H17NO
SMILES:   O1CC2CC(C1c1cccnc1)C(=CC2)C
InChI:   InChI=1/C14H17NO/c1-10-4-5-11-7-13(10)14(16-9-11)12-3-2-6-15-8-12/h2-4,6,8,11,13-14H,5,7,9H2,1H3/t11-,13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.296 g/mol  logS: -1.29334  SlogP: 3.2209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205699  Sterimol/B1: 2.44122  Sterimol/B2: 2.7786  Sterimol/B3: 4.36817
  Sterimol/B4: 5.95264  Sterimol/L: 11.7855 
 
 Surface and Volume Properties
  Accessible surface: 410.066  Positive charged surface: 314.959  Negative charged surface: 95.1073  Volume: 220.625
  Hydrophobic surface: 379.939  Hydrophilic surface: 30.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.