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PUBCHEM-ZINC02046396

 MMsINC code: MMs02864983
Type: Neutral
Formula: C8H16O2
SMILES:   OC(=O)C(C(C)(C)C)CC
InChI:   InChI=1/C8H16O2/c1-5-6(7(9)10)8(2,3)4/h6H,5H2,1-4H3,(H,9,10)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.214 g/mol  logS: -2.05816  SlogP: 2.1433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.28907  Sterimol/B1: 2.89311  Sterimol/B2: 3.19323  Sterimol/B3: 3.64042
  Sterimol/B4: 4.94657  Sterimol/L: 9.27156 
 
 Surface and Volume Properties
  Accessible surface: 334.707  Positive charged surface: 232.209  Negative charged surface: 102.498  Volume: 158.25
  Hydrophobic surface: 195.662  Hydrophilic surface: 139.045
 
 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


MMs02864984
PUBCHEM-ZINC02046396