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PUBCHEM-ZINC06416198

 MMsINC code: MMs03717273
Type: Ionized
Formula: C10H10O6-2
SMILES:   O(C(C(=O)[O-])C)C1C=CC=C(C(=O)[O-])C1O
InChI:   InChI=1/C10H12O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-5,7-8,11H,1H3,(H,12,13)(H,14,15)/p-2/t5-,7+,8+/m1/s1

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Potential Energy
Epot(MMFF94)=44.9421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.184 g/mol  logS: -1.5405  SlogP: -2.883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958581  Sterimol/B1: 2.43942  Sterimol/B2: 3.87513  Sterimol/B3: 4.17661
  Sterimol/B4: 4.54982  Sterimol/L: 12.4619 
 
 Surface and Volume Properties
  Accessible surface: 401.605  Positive charged surface: 191.998  Negative charged surface: 209.607  Volume: 193.75
  Hydrophobic surface: 169.873  Hydrophilic surface: 231.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03717272
PUBCHEM-ZINC06416198