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PUBCHEM-ZINC02172228

 MMsINC code: MMs02880570
Type: Neutral
Formula: C6H14O2
SMILES:   O(CCCC(O)C)C
InChI:   InChI=1/C6H14O2/c1-6(7)4-3-5-8-2/h6-7H,3-5H2,1-2H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.176 g/mol  logS: -0.26139  SlogP: 0.7938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629115  Sterimol/B1: 2.3675  Sterimol/B2: 2.63893  Sterimol/B3: 2.83049
  Sterimol/B4: 3.91427  Sterimol/L: 12.0465 
 
 Surface and Volume Properties
  Accessible surface: 338.096  Positive charged surface: 284.703  Negative charged surface: 53.393  Volume: 135
  Hydrophobic surface: 263.073  Hydrophilic surface: 75.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.