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CHEMSTAR-ZINC00494687

 MMsINC code: MMs01075399
Type: Neutral
Formula: C14H21NO2
SMILES:   OC12CC3CC(C1)CC(C2)C3N1CCCC1=O
InChI:   InChI=1/C14H21NO2/c16-12-2-1-3-15(12)13-10-4-9-5-11(13)8-14(17,6-9)7-10/h9-11,13,17H,1-8H2/t9-,10-,11+,13-,14-

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Potential Energy
Epot(MMFF94)=59.2696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.327 g/mol  logS: -1.37147  SlogP: 1.5484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217006  Sterimol/B1: 2.90158  Sterimol/B2: 3.48094  Sterimol/B3: 4.27077
  Sterimol/B4: 4.72812  Sterimol/L: 11.7981 
 
 Surface and Volume Properties
  Accessible surface: 409.624  Positive charged surface: 314.357  Negative charged surface: 95.2676  Volume: 230.75
  Hydrophobic surface: 338.823  Hydrophilic surface: 70.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.