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PUBCHEM-ZINC02046628

 MMsINC code: MMs02865082
Type: Neutral
Formula: C6H15NO
SMILES:   OC(C(N)(C)C)CC
InChI:   InChI=1/C6H15NO/c1-4-5(8)6(2,3)7/h5,8H,4,7H2,1-3H3/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=24.9196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.192 g/mol  logS: -0.26276  SlogP: 0.4946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.323981  Sterimol/B1: 2.92624  Sterimol/B2: 3.38806  Sterimol/B3: 3.53715
  Sterimol/B4: 3.61302  Sterimol/L: 9.67454 
 
 Surface and Volume Properties
  Accessible surface: 304.969  Positive charged surface: 219.32  Negative charged surface: 85.6485  Volume: 135.5
  Hydrophobic surface: 173.414  Hydrophilic surface: 131.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02865083
PUBCHEM-ZINC02046628