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PUBCHEM-ZINC02387305

 MMsINC code: MMs02886680
Type: Neutral
Formula: C8H16O3
SMILES:   O(C(=O)CCCOCC)CC
InChI:   InChI=1/C8H16O3/c1-3-10-7-5-6-8(9)11-4-2/h3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.59293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.213 g/mol  logS: -0.87946  SlogP: 1.3662  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0272386  Sterimol/B1: 2.37531  Sterimol/B2: 2.37568  Sterimol/B3: 2.60793
  Sterimol/B4: 3.3038  Sterimol/L: 15.7236 
 
 Surface and Volume Properties
  Accessible surface: 415.424  Positive charged surface: 326.846  Negative charged surface: 88.578  Volume: 171.875
  Hydrophobic surface: 323.462  Hydrophilic surface: 91.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.