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IBS-ZINC02173192

 MMsINC code: MMs01797827
Type: Ionized
Formula: C8H6O5-2
SMILES:   o1c(C)c(C(=O)[O-])c(C(=O)[O-])c1C
InChI:   InChI=1/C8H8O5/c1-3-5(7(9)10)6(8(11)12)4(2)13-3/h1-2H3,(H,9,10)(H,11,12)/p-2

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Potential Energy
Epot(MMFF94)=38.8307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.131 g/mol  logS: -2.07001  SlogP: -1.37656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682874  Sterimol/B1: 2.55104  Sterimol/B2: 2.72587  Sterimol/B3: 2.77051
  Sterimol/B4: 5.84941  Sterimol/L: 9.10421 
 
 Surface and Volume Properties
  Accessible surface: 346.93  Positive charged surface: 141.647  Negative charged surface: 205.283  Volume: 149.75
  Hydrophobic surface: 173.928  Hydrophilic surface: 173.002
 
 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:


MMs01797826
IBS-ZINC02173192