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NCID-ZINC05500624

 MMsINC code: MMs02468612
Type: Tautomer
Formula: C12H14O5
SMILES:   O(C)c1cc(OC)cc(O)c1C(=O)\C=C(\O)/C
InChI:   InChI=1/C12H14O5/c1-7(13)4-9(14)12-10(15)5-8(16-2)6-11(12)17-3/h4-6,13,15H,1-3H3/b7-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.239 g/mol  logS: -1.61586  SlogP: 2.0539  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0864725  Sterimol/B1: 2.55771  Sterimol/B2: 3.56838  Sterimol/B3: 4.56036
  Sterimol/B4: 6.53664  Sterimol/L: 14.0393 
 
 Surface and Volume Properties
  Accessible surface: 458.137  Positive charged surface: 325.953  Negative charged surface: 132.184  Volume: 221.125
  Hydrophobic surface: 337.397  Hydrophilic surface: 120.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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:


MMs02468609
NCID-ZINC05500624