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PUBCHEM-ZINC05514085

 MMsINC code: MMs03293791
Type: Neutral
Formula: C8H18O2
SMILES:   O(CC(O)(C)C)CCCC
InChI:   InChI=1/C8H18O2/c1-4-5-6-10-7-8(2,3)9/h9H,4-7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.23 g/mol  logS: -1.22926  SlogP: 1.574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102297  Sterimol/B1: 2.26627  Sterimol/B2: 3.62361  Sterimol/B3: 3.62471
  Sterimol/B4: 3.70591  Sterimol/L: 13.0141 
 
 Surface and Volume Properties
  Accessible surface: 387.435  Positive charged surface: 301.84  Negative charged surface: 85.5948  Volume: 169.625
  Hydrophobic surface: 288.206  Hydrophilic surface: 99.229
 
 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.