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PUBCHEM-ZINC02047545

 MMsINC code: MMs02865435
Type: Neutral
Formula: C6H14O3
SMILES:   OC(CC(O)C)(CO)C
InChI:   InChI=1/C6H14O3/c1-5(8)3-6(2,9)4-7/h5,7-9H,3-4H2,1-2H3/t5-,6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.175 g/mol  logS: 0.16089  SlogP: -0.4994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216191  Sterimol/B1: 2.57039  Sterimol/B2: 2.77141  Sterimol/B3: 3.92241
  Sterimol/B4: 3.96279  Sterimol/L: 10.6437 
 
 Surface and Volume Properties
  Accessible surface: 322.586  Positive charged surface: 245.841  Negative charged surface: 76.7454  Volume: 138.625
  Hydrophobic surface: 167.049  Hydrophilic surface: 155.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.