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PUBCHEM-ZINC05858820

 MMsINC code: MMs03421252
Type: Neutral
Formula: C10H22O2
SMILES:   O(CCCCCCCCO)CC
InChI:   InChI=1/C10H22O2/c1-2-12-10-8-6-4-3-5-7-9-11/h11H,2-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.71353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.284 g/mol  logS: -1.69537  SlogP: 2.3558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247554  Sterimol/B1: 2.11207  Sterimol/B2: 2.37503  Sterimol/B3: 2.37569
  Sterimol/B4: 3.20419  Sterimol/L: 18.0425 
 
 Surface and Volume Properties
  Accessible surface: 466.36  Positive charged surface: 389.625  Negative charged surface: 76.7355  Volume: 206.25
  Hydrophobic surface: 382.523  Hydrophilic surface: 83.837
 
 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.