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NCID-ZINC04557364

 MMsINC code: MMs02391303
Type: Neutral
Formula: C12H19NO2
SMILES:   O=C1CC2CCC1(C)C2(CCC(=O)N)C
InChI:   InChI=1/C12H19NO2/c1-11(6-4-10(13)15)8-3-5-12(11,2)9(14)7-8/h8H,3-7H2,1-2H3,(H2,13,15)/t8-,11+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=62.3831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.289 g/mol  logS: -1.80686  SlogP: 1.6473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284731  Sterimol/B1: 1.9708  Sterimol/B2: 3.93101  Sterimol/B3: 4.34649
  Sterimol/B4: 5.98915  Sterimol/L: 11.844 
 
 Surface and Volume Properties
  Accessible surface: 408.901  Positive charged surface: 268.048  Negative charged surface: 140.853  Volume: 213.875
  Hydrophobic surface: 227.435  Hydrophilic surface: 181.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.