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NCID-ZINC01693928

 MMsINC code: MMs02325307
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)=25.6529 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: 0.236666  Sterimol/B1: 2.1143  Sterimol/B2: 2.36845  Sterimol/B3: 3.76851
  Sterimol/B4: 4.38568  Sterimol/L: 9.72422 
 
 Surface and Volume Properties
  Accessible surface: 308.121  Positive charged surface: 232.61  Negative charged surface: 75.5109  Volume: 133.25
  Hydrophobic surface: 176.158  Hydrophilic surface: 131.963
 
 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.