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PUBCHEM-ZINC05922934

 MMsINC code: MMs03444814
Type: Neutral
Formula: C8H18O2
SMILES:   OC(CCC(O)CC)CC
InChI:   InChI=1/C8H18O2/c1-3-7(9)5-6-8(10)4-2/h7-10H,3-6H2,1-2H3/t7-,8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.7532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.23 g/mol  logS: -0.64696  SlogP: 1.3084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708987  Sterimol/B1: 2.69011  Sterimol/B2: 3.24141  Sterimol/B3: 3.34426
  Sterimol/B4: 3.46792  Sterimol/L: 13.4298 
 
 Surface and Volume Properties
  Accessible surface: 377.093  Positive charged surface: 286.689  Negative charged surface: 90.4035  Volume: 168.375
  Hydrophobic surface: 258.12  Hydrophilic surface: 118.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.