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PUBCHEM-ZINC05820483

 MMsINC code: MMs03399460
Type: Neutral
Formula: C10H20O2
SMILES:   O1COCCC1CCCCCC
InChI:   InChI=1/C10H20O2/c1-2-3-4-5-6-10-7-8-11-9-12-10/h10H,2-9H2,1H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.88237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -2.52179  SlogP: 2.7198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450316  Sterimol/B1: 2.60899  Sterimol/B2: 2.92319  Sterimol/B3: 3.59613
  Sterimol/B4: 3.91718  Sterimol/L: 14.7021 
 
 Surface and Volume Properties
  Accessible surface: 424.497  Positive charged surface: 356.817  Negative charged surface: 67.6794  Volume: 194.875
  Hydrophobic surface: 360.202  Hydrophilic surface: 64.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.