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PUBCHEM-ZINC06020638

 MMsINC code: MMs03495742
Type: Neutral
Formula: C8H18O3
SMILES:   O(CCC(O)C)CCC(O)C
InChI:   InChI=1/C8H18O3/c1-7(9)3-5-11-6-4-8(2)10/h7-10H,3-6H2,1-2H3/t7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.3029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.229 g/mol  logS: -0.38606  SlogP: 0.5448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045228  Sterimol/B1: 2.17702  Sterimol/B2: 2.65864  Sterimol/B3: 3.15324
  Sterimol/B4: 3.52326  Sterimol/L: 14.5998 
 
 Surface and Volume Properties
  Accessible surface: 414.164  Positive charged surface: 328.756  Negative charged surface: 85.4079  Volume: 175.125
  Hydrophobic surface: 279.618  Hydrophilic surface: 134.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.