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ACROSORGANICS-ZINC01555566

 MMsINC code: MMs00009176
Type: Neutral
Formula: C6H14O2
SMILES:   OCCCCCCO
InChI:   InChI=1/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.67797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.176 g/mol  logS: 0.00746  SlogP: 0.5314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554115  Sterimol/B1: 2.23394  Sterimol/B2: 2.37492  Sterimol/B3: 2.37583
  Sterimol/B4: 3.05665  Sterimol/L: 12.8549 
 
 Surface and Volume Properties
  Accessible surface: 335.51  Positive charged surface: 274.574  Negative charged surface: 60.9363  Volume: 135.125
  Hydrophobic surface: 226.195  Hydrophilic surface: 109.315
 
 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.