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PUBCHEM-ZINC05440076

 MMsINC code: MMs03269684
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.025 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: 0.303695  Sterimol/B1: 2.00702  Sterimol/B2: 3.14761  Sterimol/B3: 4.02751
  Sterimol/B4: 4.67676  Sterimol/L: 10.3465 
 
 Surface and Volume Properties
  Accessible surface: 315.164  Positive charged surface: 233.421  Negative charged surface: 81.7431  Volume: 137.625
  Hydrophobic surface: 149.971  Hydrophilic surface: 165.193
 
 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.