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NCID-ZINC01693927

 MMsINC code: MMs02325306
Type: Neutral
Formula: C6H14O2
SMILES:   OC(C(C(O)C)C)C
InChI:   InChI=1/C6H14O2/c1-4(5(2)7)6(3)8/h4-8H,1-3H3/t4-,5-,6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.176 g/mol  logS: -0.24342  SlogP: 0.3841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140648  Sterimol/B1: 1.99589  Sterimol/B2: 2.62543  Sterimol/B3: 3.05422
  Sterimol/B4: 5.32703  Sterimol/L: 9.74409 
 
 Surface and Volume Properties
  Accessible surface: 307.017  Positive charged surface: 226.937  Negative charged surface: 80.0802  Volume: 131
  Hydrophobic surface: 169.966  Hydrophilic surface: 137.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.