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ASINEX-ZINC05002501

 MMsINC code: MMs00431864
Type: Ionized
Formula: C8H10O6-2
SMILES:   OC(=O)CC(CC(=O)[O-])(CC(=O)[O-])C
InChI:   InChI=1/C8H12O6/c1-8(2-5(9)10,3-6(11)12)4-7(13)14/h2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-2

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Potential Energy
Epot(MMFF94)=24.8825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.162 g/mol  logS: -0.33627  SlogP: -2.2526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.398773  Sterimol/B1: 2.19796  Sterimol/B2: 3.3678  Sterimol/B3: 4.37095
  Sterimol/B4: 5.96706  Sterimol/L: 10.2016 
 
 Surface and Volume Properties
  Accessible surface: 359.065  Positive charged surface: 171.236  Negative charged surface: 187.829  Volume: 172
  Hydrophobic surface: 102.311  Hydrophilic surface: 256.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00431863
ASINEX-ZINC05002501