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NCID-ZINC01677165

 MMsINC code: MMs02312217
Type: Neutral
Formula: C12H25NO2
SMILES:   OC(CNC1CC(CC(C1)C)(C)C)CO
InChI:   InChI=1/C12H25NO2/c1-9-4-10(6-12(2,3)5-9)13-7-11(15)8-14/h9-11,13-15H,4-8H2,1-3H3/t9-,10+,11-/m0/s1

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Potential Energy
Epot(MMFF94)=50.8798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.337 g/mol  logS: -1.9692  SlogP: 1.144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109992  Sterimol/B1: 2.13094  Sterimol/B2: 3.30924  Sterimol/B3: 3.53588
  Sterimol/B4: 7.27009  Sterimol/L: 14.141 
 
 Surface and Volume Properties
  Accessible surface: 463.623  Positive charged surface: 356.543  Negative charged surface: 107.08  Volume: 236.25
  Hydrophobic surface: 302.205  Hydrophilic surface: 161.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02312218
NCID-ZINC01677165