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PUBCHEM-ZINC03620071

 MMsINC code: MMs03023951
Type: Neutral
Formula: C6H14O2
SMILES:   OC(CCC)CCO
InChI:   InChI=1/C6H14O2/c1-2-3-6(8)4-5-7/h6-8H,2-5H2,1H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.73568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.176 g/mol  logS: -0.43143  SlogP: 0.5298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922735  Sterimol/B1: 2.74389  Sterimol/B2: 2.82793  Sterimol/B3: 3.03154
  Sterimol/B4: 3.70126  Sterimol/L: 11.8918 
 
 Surface and Volume Properties
  Accessible surface: 329.042  Positive charged surface: 257.685  Negative charged surface: 71.3561  Volume: 133.875
  Hydrophobic surface: 215.777  Hydrophilic surface: 113.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.