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NCID-ZINC01648171

 MMsINC code: MMs02288436
Type: Neutral
Formula: C6H14O2
SMILES:   OC(CC(CO)C)C
InChI:   InChI=1/C6H14O2/c1-5(4-7)3-6(2)8/h5-8H,3-4H2,1-2H3/t5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=15.2119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.176 g/mol  logS: -0.11798  SlogP: 0.3857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167441  Sterimol/B1: 2.11239  Sterimol/B2: 2.55398  Sterimol/B3: 3.84481
  Sterimol/B4: 4.66636  Sterimol/L: 10.6146 
 
 Surface and Volume Properties
  Accessible surface: 317.667  Positive charged surface: 244.121  Negative charged surface: 73.5464  Volume: 132.125
  Hydrophobic surface: 185.982  Hydrophilic surface: 131.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.