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ACROSORGANICS-ZINC00388597

 MMsINC code: MMs00007084
Type: Neutral
Formula: C6H12O2
SMILES:   OC(=O)CC(C)(C)C
InChI:   InChI=1/C6H12O2/c1-6(2,3)4-5(7)8/h4H2,1-3H3,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -1.34117  SlogP: 1.5072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.383588  Sterimol/B1: 2.13935  Sterimol/B2: 2.37414  Sterimol/B3: 3.91054
  Sterimol/B4: 4.87509  Sterimol/L: 9.39514 
 
 Surface and Volume Properties
  Accessible surface: 294.301  Positive charged surface: 196.076  Negative charged surface: 98.2246  Volume: 123.125
  Hydrophobic surface: 158.007  Hydrophilic surface: 136.294
 
 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.