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ENAMINE-ZINC06602841

 MMsINC code: MMs01684060
Type: Neutral
Formula: C18H31NO2
SMILES:   OC12CC3(CC(C1)CC(C3)C2)C(=O)NC(CCC(C)C)C
InChI:   InChI=1/C18H31NO2/c1-12(2)4-5-13(3)19-16(20)17-7-14-6-15(8-17)10-18(21,9-14)11-17/h12-15,21H,4-11H2,1-3H3,(H,19,20)/t13-,14-,15+,17+,18-/m0/s1

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Potential Energy
Epot(MMFF94)=48.1314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.451 g/mol  logS: -3.71671  SlogP: 3.2586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126996  Sterimol/B1: 2.73109  Sterimol/B2: 3.18195  Sterimol/B3: 5.06957
  Sterimol/B4: 6.57373  Sterimol/L: 14.3838 
 
 Surface and Volume Properties
  Accessible surface: 545.679  Positive charged surface: 412.569  Negative charged surface: 133.11  Volume: 313.5
  Hydrophobic surface: 422.81  Hydrophilic surface: 122.869
 
 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.