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PUBCHEM-ZINC06042895

 MMsINC code: MMs03509516
Type: Neutral
Formula: C12H25NO
SMILES:   O=C(NCC(CCCC)CC)C(C)C
InChI:   InChI=1/C12H25NO/c1-5-7-8-11(6-2)9-13-12(14)10(3)4/h10-11H,5-9H2,1-4H3,(H,13,14)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=18.8096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.338 g/mol  logS: -2.96564  SlogP: 2.975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754358  Sterimol/B1: 2.89736  Sterimol/B2: 3.04423  Sterimol/B3: 3.70413
  Sterimol/B4: 5.36071  Sterimol/L: 15.8671 
 
 Surface and Volume Properties
  Accessible surface: 476.195  Positive charged surface: 352.984  Negative charged surface: 123.211  Volume: 236.125
  Hydrophobic surface: 365.805  Hydrophilic surface: 110.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.