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MDPI-ZINC03848396

 MMsINC code: MMs02181771
Type: Tautomer
Formula: C7H12O2
SMILES:   O=C(\C=C(\O)/C(C)C)C
InChI:   InChI=1/C7H12O2/c1-5(2)7(9)4-6(3)8/h4-5,9H,1-3H3/b7-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.171 g/mol  logS: -0.52005  SlogP: 1.6733  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.178991  Sterimol/B1: 2.35037  Sterimol/B2: 3.62136  Sterimol/B3: 3.84353
  Sterimol/B4: 4.13258  Sterimol/L: 9.60296 
 
 Surface and Volume Properties
  Accessible surface: 325.447  Positive charged surface: 215.361  Negative charged surface: 110.086  Volume: 138.375
  Hydrophobic surface: 223.648  Hydrophilic surface: 101.799
 
 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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Parent related molecule:


MMs02181767
MDPI-ZINC03848396