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IBS-ZINC02273625

 MMsINC code: MMs01821049
Type: Tautomer
Formula: C10H8O4
SMILES:   OC(=O)/C(/O)=C\C(=O)c1ccccc1
InChI:   InChI=1/C10H8O4/c11-8(6-9(12)10(13)14)7-4-2-1-3-5-7/h1-6,12H,(H,13,14)/b9-6+

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Potential Energy
Epot(MMFF94)=60.2886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.17 g/mol  logS: -1.86553  SlogP: 1.3958  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00883198  Sterimol/B1: 2.2606  Sterimol/B2: 2.84532  Sterimol/B3: 3.59491
  Sterimol/B4: 3.85888  Sterimol/L: 12.4246 
 
 Surface and Volume Properties
  Accessible surface: 377.581  Positive charged surface: 194.849  Negative charged surface: 182.732  Volume: 171
  Hydrophobic surface: 223.271  Hydrophilic surface: 154.31
 
 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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Parent related molecule:


MMs01821047
IBS-ZINC02273625