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MDPI-ZINC03848396

 MMsINC code: MMs02181768
Type: Tautomer
Formula: C7H12O2
SMILES:   O=C(C(C)C)CC(=O)C
InChI:   InChI=1/C7H12O2/c1-5(2)7(9)4-6(3)8/h5H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.171 g/mol  logS: -0.55342  SlogP: 1.1906  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100433  Sterimol/B1: 2.29947  Sterimol/B2: 2.59274  Sterimol/B3: 3.31856
  Sterimol/B4: 4.72929  Sterimol/L: 10.6882 
 
 Surface and Volume Properties
  Accessible surface: 329.553  Positive charged surface: 216.435  Negative charged surface: 113.118  Volume: 137.75
  Hydrophobic surface: 231.779  Hydrophilic surface: 97.774
 
 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:


MMs02181767
MDPI-ZINC03848396