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PUBCHEM-ZINC03074873

 MMsINC code: MMs02989883
Type: Neutral
Formula: C7H14O4
SMILES:   O(C(=O)CC(O)COC)CC
InChI:   InChI=1/C7H14O4/c1-3-11-7(9)4-6(8)5-10-2/h6,8H,3-5H2,1-2H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.185 g/mol  logS: -0.14794  SlogP: -0.0531  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.04546  Sterimol/B1: 2.46535  Sterimol/B2: 2.67587  Sterimol/B3: 2.98466
  Sterimol/B4: 3.92241  Sterimol/L: 14.4114 
 
 Surface and Volume Properties
  Accessible surface: 390.036  Positive charged surface: 307.908  Negative charged surface: 82.128  Volume: 162.5
  Hydrophobic surface: 280.219  Hydrophilic surface: 109.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.