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PUBCHEM-ZINC00388623

 MMsINC code: MMs02671144
Type: Neutral
Formula: C7H16O2
SMILES:   OC(CC(O)(C)C)(C)C
InChI:   InChI=1/C7H16O2/c1-6(2,8)5-7(3,4)9/h8-9H,5H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.203 g/mol  logS: -0.69607  SlogP: 0.9183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.298119  Sterimol/B1: 2.18733  Sterimol/B2: 3.27643  Sterimol/B3: 3.60078
  Sterimol/B4: 4.07534  Sterimol/L: 9.72276 
 
 Surface and Volume Properties
  Accessible surface: 320.547  Positive charged surface: 235.941  Negative charged surface: 84.6059  Volume: 146.875
  Hydrophobic surface: 193.722  Hydrophilic surface: 126.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.