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PUBCHEM-ZINC06036131

 MMsINC code: MMs03505905
Type: Neutral
Formula: C8H16O2
SMILES:   OC(=O)C(CC(C)(C)C)C
InChI:   InChI=1/C8H16O2/c1-6(7(9)10)5-8(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)=35.6992 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: 0.303137  Sterimol/B1: 2.4721  Sterimol/B2: 3.21877  Sterimol/B3: 3.61089
  Sterimol/B4: 5.42492  Sterimol/L: 9.63675 
 
 Surface and Volume Properties
  Accessible surface: 336.658  Positive charged surface: 226.979  Negative charged surface: 109.679  Volume: 155.75
  Hydrophobic surface: 196.11  Hydrophilic surface: 140.548
 
 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


MMs03505906
PUBCHEM-ZINC06036131