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PUBCHEM-ZINC04672678

 MMsINC code: MMs03151630
Type: Neutral
Formula: C12H25NO
SMILES:   O=C(NC(C)(C)C)C(CCCC)CC
InChI:   InChI=1/C12H25NO/c1-6-8-9-10(7-2)11(14)13-12(3,4)5/h10H,6-9H2,1-5H3,(H,13,14)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=29.2124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.338 g/mol  logS: -3.21652  SlogP: 3.1175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969059  Sterimol/B1: 3.25964  Sterimol/B2: 3.39934  Sterimol/B3: 3.5405
  Sterimol/B4: 5.29624  Sterimol/L: 14.5677 
 
 Surface and Volume Properties
  Accessible surface: 459.655  Positive charged surface: 338.229  Negative charged surface: 121.426  Volume: 235.375
  Hydrophobic surface: 345.585  Hydrophilic surface: 114.07
 
 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.