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PUBCHEM-ZINC06036977

 MMsINC code: MMs03506951
Type: Neutral
Formula: C8H18O3
SMILES:   O(C(C(O)C)C)C(C(O)C)C
InChI:   InChI=1/C8H18O3/c1-5(9)7(3)11-8(4)6(2)10/h5-10H,1-4H3/t5-,6-,7+,8+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.229 g/mol  logS: -0.63694  SlogP: 0.5416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141932  Sterimol/B1: 2.15098  Sterimol/B2: 2.7039  Sterimol/B3: 3.47765
  Sterimol/B4: 5.2634  Sterimol/L: 11.3589 
 
 Surface and Volume Properties
  Accessible surface: 374.851  Positive charged surface: 271.604  Negative charged surface: 103.247  Volume: 174.125
  Hydrophobic surface: 213.202  Hydrophilic surface: 161.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.