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FRINTON-ZINC04726517

 MMsINC code: MMs01728106
Type: Ionized
Formula: C9H7O4-
SMILES:   OC(=O)C=1C2CC(C=C2)C=1C(=O)[O-]
InChI:   InChI=1/C9H8O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-5H,3H2,(H,10,11)(H,12,13)/p-1/t4-,5+

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Potential Energy
Epot(MMFF94)=40.2951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.151 g/mol  logS: -1.19935  SlogP: -0.6766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297169  Sterimol/B1: 2.40809  Sterimol/B2: 3.11805  Sterimol/B3: 4.42098
  Sterimol/B4: 5.64004  Sterimol/L: 9.12703 
 
 Surface and Volume Properties
  Accessible surface: 342.581  Positive charged surface: 182.853  Negative charged surface: 159.728  Volume: 153.75
  Hydrophobic surface: 133.145  Hydrophilic surface: 209.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01728105
FRINTON-ZINC04726517