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ACROSORGANICS-ZINC01600621

 MMsINC code: MMs00009788
Type: Neutral
Formula: C6H14O3
SMILES:   O(CCOCC)CCO
InChI:   InChI=1/C6H14O3/c1-2-8-5-6-9-4-3-7/h7H,2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.175 g/mol  logS: -0.00049  SlogP: 0.0318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898007  Sterimol/B1: 2.37418  Sterimol/B2: 2.6629  Sterimol/B3: 3.43168
  Sterimol/B4: 5.04555  Sterimol/L: 11.8083 
 
 Surface and Volume Properties
  Accessible surface: 371.557  Positive charged surface: 319.77  Negative charged surface: 51.7876  Volume: 144
  Hydrophobic surface: 287.216  Hydrophilic surface: 84.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.