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PUBCHEM-ZINC05157939

 MMsINC code: MMs03214279
Type: Neutral
Formula: C8H16O3
SMILES:   O(CCCCOC=C)CCO
InChI:   InChI=1/C8H16O3/c1-2-10-6-3-4-7-11-8-5-9/h2,9H,1,3-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.213 g/mol  logS: -0.21802  SlogP: 0.9356  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.028248  Sterimol/B1: 2.4737  Sterimol/B2: 2.70637  Sterimol/B3: 2.79899
  Sterimol/B4: 3.34603  Sterimol/L: 15.6396 
 
 Surface and Volume Properties
  Accessible surface: 424.31  Positive charged surface: 322.469  Negative charged surface: 101.841  Volume: 175.375
  Hydrophobic surface: 319.828  Hydrophilic surface: 104.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.