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NCID-ZINC01731902

 MMsINC code: MMs02354689
Type: Neutral
Formula: C13H21NO
SMILES:   O(CCC#N)C1CC2CCC1(C)C2(C)C
InChI:   InChI=1/C13H21NO/c1-12(2)10-5-6-13(12,3)11(9-10)15-8-4-7-14/h10-11H,4-6,8-9H2,1-3H3/t10-,11+,13+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.317 g/mol  logS: -2.79555  SlogP: 3.13148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238237  Sterimol/B1: 3.34149  Sterimol/B2: 4.02218  Sterimol/B3: 4.27383
  Sterimol/B4: 4.30182  Sterimol/L: 13.7335 
 
 Surface and Volume Properties
  Accessible surface: 438.475  Positive charged surface: 313.306  Negative charged surface: 125.169  Volume: 229.75
  Hydrophobic surface: 308.843  Hydrophilic surface: 129.632
 
 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.