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ENAMINE-ZINC03888521

 MMsINC code: MMs01529574
Type: Tautomer
Formula: C12H12O4
SMILES:   O(CC)C(=O)/C(/O)=C\C(=O)c1ccccc1
InChI:   InChI=1/C12H12O4/c1-2-16-12(15)11(14)8-10(13)9-6-4-3-5-7-9/h3-8,14H,2H2,1H3/b11-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.224 g/mol  logS: -2.60507  SlogP: 1.8743  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0381091  Sterimol/B1: 2.14004  Sterimol/B2: 3.00743  Sterimol/B3: 4.36805
  Sterimol/B4: 6.55738  Sterimol/L: 13.8229 
 
 Surface and Volume Properties
  Accessible surface: 447.635  Positive charged surface: 256.646  Negative charged surface: 190.99  Volume: 208.875
  Hydrophobic surface: 318.099  Hydrophilic surface: 129.536
 
 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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Parent related molecule:


MMs01529573
ENAMINE-ZINC03888521