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ACROSORGANICS-ZINC04877757

 MMsINC code: MMs00018614
Type: Tautomer
Formula: C6H10O2
SMILES:   O=C(CC(=O)C)CC
InChI:   InChI=1/C6H10O2/c1-3-6(8)4-5(2)7/h3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.144 g/mol  logS: -0.35165  SlogP: 0.9446  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0557863  Sterimol/B1: 2.37529  Sterimol/B2: 2.37579  Sterimol/B3: 3.06825
  Sterimol/B4: 3.07486  Sterimol/L: 10.9044 
 
 Surface and Volume Properties
  Accessible surface: 304.966  Positive charged surface: 205.467  Negative charged surface: 99.4998  Volume: 120.75
  Hydrophobic surface: 220.241  Hydrophilic surface: 84.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00018613
ACROSORGANICS-ZINC04877757