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PUBCHEM-ZINC05651112

 MMsINC code: MMs03337377
Type: Neutral
Formula: C14H23NO
SMILES:   O=CNC(CC)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C14H23NO/c1-2-13(15-9-16)14-6-10-3-11(7-14)5-12(4-10)8-14/h9-13H,2-8H2,1H3,(H,15,16)/t10-,11+,12-,13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=48.4516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.344 g/mol  logS: -3.90609  SlogP: 2.7274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232077  Sterimol/B1: 2.50016  Sterimol/B2: 3.89711  Sterimol/B3: 4.00616
  Sterimol/B4: 5.363  Sterimol/L: 10.8781 
 
 Surface and Volume Properties
  Accessible surface: 411.983  Positive charged surface: 328.717  Negative charged surface: 83.2657  Volume: 234
  Hydrophobic surface: 335.763  Hydrophilic surface: 76.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.