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PUBCHEM-ZINC05760035

 MMsINC code: MMs03373575
Type: Neutral
Formula: C6H14O2
SMILES:   OC(CC(C)C)CO
InChI:   InChI=1/C6H14O2/c1-5(2)3-6(8)4-7/h5-8H,3-4H2,1-2H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.176 g/mol  logS: -0.74488  SlogP: 0.3857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162341  Sterimol/B1: 2.0638  Sterimol/B2: 2.99938  Sterimol/B3: 3.43852
  Sterimol/B4: 4.83819  Sterimol/L: 10.6015 
 
 Surface and Volume Properties
  Accessible surface: 320.572  Positive charged surface: 237.455  Negative charged surface: 83.1172  Volume: 133.375
  Hydrophobic surface: 184.016  Hydrophilic surface: 136.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.