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PUBCHEM-ZINC02048427

 MMsINC code: MMs02865786
Type: Neutral
Formula: C8H16O2
SMILES:   OC(C(=O)C)(CC(C)C)C
InChI:   InChI=1/C8H16O2/c1-6(2)5-8(4,10)7(3)9/h6,10H,5H2,1-4H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.214 g/mol  logS: -1.61334  SlogP: 1.3725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216741  Sterimol/B1: 1.969  Sterimol/B2: 3.1941  Sterimol/B3: 3.47875
  Sterimol/B4: 4.7805  Sterimol/L: 10.72 
 
 Surface and Volume Properties
  Accessible surface: 342.015  Positive charged surface: 229.022  Negative charged surface: 112.993  Volume: 160.75
  Hydrophobic surface: 232.837  Hydrophilic surface: 109.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.