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IBS-ZINC03881525

 MMsINC code: MMs01871308
Type: Ionized
Formula: C8H6O5-2
SMILES:   o1cccc1C(CC(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C8H8O5/c9-7(10)4-5(8(11)12)6-2-1-3-13-6/h1-3,5H,4H2,(H,9,10)(H,11,12)/p-2/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=29.843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.131 g/mol  logS: -1.44054  SlogP: -1.7469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15721  Sterimol/B1: 2.52256  Sterimol/B2: 3.34868  Sterimol/B3: 4.28146
  Sterimol/B4: 4.47239  Sterimol/L: 11.1174 
 
 Surface and Volume Properties
  Accessible surface: 348.04  Positive charged surface: 134.565  Negative charged surface: 213.475  Volume: 151.5
  Hydrophobic surface: 174.899  Hydrophilic surface: 173.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01871307
IBS-ZINC03881525