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PUBCHEM-ZINC06437823

 MMsINC code: MMs03728321
Type: Neutral
Formula: C12H23NO2
SMILES:   OC1(CC(CCC1C(C)C)C)CC(=O)N
InChI:   InChI=1/C12H23NO2/c1-8(2)10-5-4-9(3)6-12(10,15)7-11(13)14/h8-10,15H,4-7H2,1-3H3,(H2,13,14)/t9-,10+,12+/m1/s1

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Potential Energy
Epot(MMFF94)=58.2168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.321 g/mol  logS: -2.76705  SlogP: 1.6851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260661  Sterimol/B1: 2.50994  Sterimol/B2: 3.12664  Sterimol/B3: 3.71914
  Sterimol/B4: 7.02867  Sterimol/L: 11.0898 
 
 Surface and Volume Properties
  Accessible surface: 421.684  Positive charged surface: 315.127  Negative charged surface: 106.557  Volume: 223.5
  Hydrophobic surface: 249.585  Hydrophilic surface: 172.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.