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IBS-ZINC04772810

 MMsINC code: MMs01892517
Type: Ionized
Formula: C13H9FO4-2
SMILES:   Fc1ccc(cc1)\C=C(\C(=C/C(=O)[O-])\C)/C(=O)[O-]
InChI:   InChI=1/C13H11FO4/c1-8(6-12(15)16)11(13(17)18)7-9-2-4-10(14)5-3-9/h2-7H,1H3,(H,15,16)(H,17,18)/p-2/b8-6+,11-7+

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Potential Energy
Epot(MMFF94)=57.6268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.209 g/mol  logS: -3.51763  SlogP: -0.3448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219356  Sterimol/B1: 2.40732  Sterimol/B2: 4.25898  Sterimol/B3: 5.40295
  Sterimol/B4: 5.96451  Sterimol/L: 11.6268 
 
 Surface and Volume Properties
  Accessible surface: 434.865  Positive charged surface: 189.53  Negative charged surface: 245.335  Volume: 221
  Hydrophobic surface: 261.604  Hydrophilic surface: 173.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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:


MMs01892516
IBS-ZINC04772810