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PUBCHEM-ZINC05820183

 MMsINC code: MMs03399210
Type: Neutral
Formula: C8H18O2
SMILES:   OC(O)(CCCCC)CC
InChI:   InChI=1/C8H18O2/c1-3-5-6-7-8(9,10)4-2/h9-10H,3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.17844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.23 g/mol  logS: -1.84504  SlogP: 1.6576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081314  Sterimol/B1: 2.56712  Sterimol/B2: 3.11364  Sterimol/B3: 3.30151
  Sterimol/B4: 3.30821  Sterimol/L: 13.4522 
 
 Surface and Volume Properties
  Accessible surface: 377.741  Positive charged surface: 285.383  Negative charged surface: 92.3584  Volume: 166.25
  Hydrophobic surface: 263.22  Hydrophilic surface: 114.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.