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PUBCHEM-ZINC05440065

 MMsINC code: MMs03269682
Type: Neutral
Formula: C6H14O3
SMILES:   OC(C(CO)(C)C)CO
InChI:   InChI=1/C6H14O3/c1-6(2,4-8)5(9)3-7/h5,7-9H,3-4H2,1-2H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.175 g/mol  logS: 0.41177  SlogP: -0.6419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.303691  Sterimol/B1: 1.969  Sterimol/B2: 3.26026  Sterimol/B3: 3.42388
  Sterimol/B4: 5.20608  Sterimol/L: 10.3469 
 
 Surface and Volume Properties
  Accessible surface: 315.222  Positive charged surface: 233.186  Negative charged surface: 82.0356  Volume: 137.625
  Hydrophobic surface: 149.472  Hydrophilic surface: 165.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.