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PUBCHEM-ZINC05907424

 MMsINC code: MMs03439273
Type: Neutral
Formula: C9H19NO
SMILES:   O=C(NCCC(C)C)C(C)C
InChI:   InChI=1/C9H19NO/c1-7(2)5-6-10-9(11)8(3)4/h7-8H,5-6H2,1-4H3,(H,10,11)

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Potential Energy
Epot(MMFF94)=9.08811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -1.73343  SlogP: 1.8047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518149  Sterimol/B1: 2.1917  Sterimol/B2: 2.71891  Sterimol/B3: 3.2324
  Sterimol/B4: 4.89693  Sterimol/L: 13.3246 
 
 Surface and Volume Properties
  Accessible surface: 408.447  Positive charged surface: 298.359  Negative charged surface: 110.088  Volume: 183.875
  Hydrophobic surface: 286.404  Hydrophilic surface: 122.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.