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PUBCHEM-ZINC06031542

 MMsINC code: MMs03504110
Type: Neutral
Formula: C16H25NO2
SMILES:   OC1CC(CC2C13C1(N(CCC3)CCC1)C(=O)C2)C
InChI:   InChI=1/C16H25NO2/c1-11-8-12-10-14(19)16-5-3-7-17(16)6-2-4-15(12,16)13(18)9-11/h11-13,18H,2-10H2,1H3/t11-,12+,13-,15-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=100.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.381 g/mol  logS: -2.3628  SlogP: 1.981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20763  Sterimol/B1: 3.62626  Sterimol/B2: 3.75985  Sterimol/B3: 4.39554
  Sterimol/B4: 4.6266  Sterimol/L: 12.1963 
 
 Surface and Volume Properties
  Accessible surface: 444.16  Positive charged surface: 347.337  Negative charged surface: 96.8236  Volume: 263.75
  Hydrophobic surface: 361.583  Hydrophilic surface: 82.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03504111
PUBCHEM-ZINC06031542