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MDPI-ZINC03848635

 MMsINC code: MMs02181906
Type: Neutral
Formula: C8H12O4
SMILES:   O(C(C)(C)C)C(=O)\C=C/C(O)=O
InChI:   InChI=1/C8H12O4/c1-8(2,3)12-7(11)5-4-6(9)10/h4-5H,1-3H3,(H,9,10)/b5-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.18 g/mol  logS: -1.482  SlogP: 0.9689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130493  Sterimol/B1: 2.00964  Sterimol/B2: 3.23604  Sterimol/B3: 4.16339
  Sterimol/B4: 4.80233  Sterimol/L: 11.6541 
 
 Surface and Volume Properties
  Accessible surface: 366.601  Positive charged surface: 227.405  Negative charged surface: 139.196  Volume: 164.5
  Hydrophobic surface: 211.429  Hydrophilic surface: 155.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.