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NCID-ZINC01722974

 MMsINC code: MMs02347310
Type: Neutral
Formula: C14H23NO
SMILES:   OC1C2(CCCCC2)CNC12CCCC=C2
InChI:   InChI=1/C14H23NO/c16-12-13(7-3-1-4-8-13)11-15-14(12)9-5-2-6-10-14/h5,9,12,15-16H,1-4,6-8,10-11H2/t12-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=57.1341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.344 g/mol  logS: -2.60628  SlogP: 2.3799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14038  Sterimol/B1: 3.39908  Sterimol/B2: 3.41993  Sterimol/B3: 3.71544
  Sterimol/B4: 3.97235  Sterimol/L: 12.8477 
 
 Surface and Volume Properties
  Accessible surface: 419.222  Positive charged surface: 329.733  Negative charged surface: 89.4899  Volume: 235.375
  Hydrophobic surface: 350.689  Hydrophilic surface: 68.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02347311
NCID-ZINC01722974