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NCID-ZINC01759074

 MMsINC code: MMs02366336
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-/m0/s1

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Potential Energy
Epot(MMFF94)=24.1614 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: 0.280553  Sterimol/B1: 2.86593  Sterimol/B2: 3.48771  Sterimol/B3: 3.59533
  Sterimol/B4: 3.87483  Sterimol/L: 9.66588 
 
 Surface and Volume Properties
  Accessible surface: 304.706  Positive charged surface: 219.526  Negative charged surface: 85.1793  Volume: 136.25
  Hydrophobic surface: 177.064  Hydrophilic surface: 127.642
 
 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


MMs02366337
NCID-ZINC01759074