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ACROSORGANICS-ZINC02041052

 MMsINC code: MMs00012711
Type: Neutral
Formula: C8H18O3
SMILES:   O(CCOCC)CCOCC
InChI:   InChI=1/C8H18O3/c1-3-9-5-7-11-8-6-10-4-2/h3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.229 g/mol  logS: -0.67288  SlogP: 1.076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105726  Sterimol/B1: 2.17613  Sterimol/B2: 2.35108  Sterimol/B3: 4.15772
  Sterimol/B4: 5.42866  Sterimol/L: 13.1212 
 
 Surface and Volume Properties
  Accessible surface: 442.348  Positive charged surface: 381.842  Negative charged surface: 60.5065  Volume: 180.125
  Hydrophobic surface: 381.842  Hydrophilic surface: 60.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.