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SIAL-ZINC04530390

 MMsINC code: MMs03917550
Type: Neutral
Formula: C7H16O4
SMILES:   O(CCCOCCO)CCO
InChI:   InChI=1/C7H16O4/c8-2-6-10-4-1-5-11-7-3-9/h8-9H,1-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.201 g/mol  logS: 0.32749  SlogP: -0.6057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402901  Sterimol/B1: 2.76497  Sterimol/B2: 2.7657  Sterimol/B3: 2.88136
  Sterimol/B4: 2.99836  Sterimol/L: 14.4569 
 
 Surface and Volume Properties
  Accessible surface: 419.857  Positive charged surface: 363.657  Negative charged surface: 56.2002  Volume: 170
  Hydrophobic surface: 304.439  Hydrophilic surface: 115.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.