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PUBCHEM-ZINC02045320

 MMsINC code: MMs02864655
Type: Neutral
Formula: C6H15NO2
SMILES:   OC(CCO)CN(C)C
InChI:   InChI=1/C6H15NO2/c1-7(2)5-6(9)3-4-8/h6,8-9H,3-5H2,1-2H3/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=28.0503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.191 g/mol  logS: 0.71488  SlogP: -0.7087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105971  Sterimol/B1: 2.00118  Sterimol/B2: 3.07732  Sterimol/B3: 3.3776
  Sterimol/B4: 4.70141  Sterimol/L: 11.7743 
 
 Surface and Volume Properties
  Accessible surface: 343.504  Positive charged surface: 298.566  Negative charged surface: 44.9376  Volume: 145.75
  Hydrophobic surface: 247.231  Hydrophilic surface: 96.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02864656
PUBCHEM-ZINC02045320