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PUBCHEM-ZINC02002628

 MMsINC code: MMs02844430
Type: Neutral
Formula: C7H16O2
SMILES:   O(CCCC(O)(C)C)C
InChI:   InChI=1/C7H16O2/c1-7(2,8)5-4-6-9-3/h8H,4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.203 g/mol  logS: -0.5886  SlogP: 1.1839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978236  Sterimol/B1: 2.43433  Sterimol/B2: 2.84555  Sterimol/B3: 3.64028
  Sterimol/B4: 4.42238  Sterimol/L: 11.9809 
 
 Surface and Volume Properties
  Accessible surface: 353.015  Positive charged surface: 287.78  Negative charged surface: 65.2345  Volume: 152.125
  Hydrophobic surface: 269.183  Hydrophilic surface: 83.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.