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ASINEX-ZINC04998083

 MMsINC code: MMs00427434
Type: Neutral
Formula: C13H17NO
SMILES:   O=C(CC#N)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C13H17NO/c14-2-1-12(15)13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,1,3-8H2/t9-,10+,11-,13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.285 g/mol  logS: -3.57905  SlogP: 2.68558  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.308823  Sterimol/B1: 2.37585  Sterimol/B2: 3.22521  Sterimol/B3: 4.53058
  Sterimol/B4: 4.87355  Sterimol/L: 12.0317 
 
 Surface and Volume Properties
  Accessible surface: 391.017  Positive charged surface: 281.17  Negative charged surface: 109.847  Volume: 208
  Hydrophobic surface: 284.883  Hydrophilic surface: 106.134
 
 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.