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PUBCHEM-ZINC06191548

 MMsINC code: MMs03591612
Type: Neutral
Formula: C12H10O4
SMILES:   OC(=O)\C=C\c1cc(ccc1)\C=C/C(O)=O
InChI:   InChI=1/C12H10O4/c13-11(14)6-4-9-2-1-3-10(8-9)5-7-12(15)16/h1-8H,(H,13,14)(H,15,16)/b6-4-,7-5+

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Potential Energy
Epot(MMFF94)=47.8179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.208 g/mol  logS: -2.33532  SlogP: 1.8822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057976  Sterimol/B1: 2.46953  Sterimol/B2: 2.47748  Sterimol/B3: 3.35558
  Sterimol/B4: 7.18709  Sterimol/L: 13.3364 
 
 Surface and Volume Properties
  Accessible surface: 424.167  Positive charged surface: 223.085  Negative charged surface: 201.082  Volume: 201
  Hydrophobic surface: 241.726  Hydrophilic surface: 182.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03591613
PUBCHEM-ZINC06191548