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PUBCHEM-ZINC03870002

 MMsINC code: MMs03079145
Type: Ionized
Formula: C10H8O6-2
SMILES:   O(C(C(=O)[O-])=C)C1C=CC=C(C(=O)[O-])C1O
InChI:   InChI=1/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/p-2/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=50.2257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.168 g/mol  logS: -1.65329  SlogP: -2.7578  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11313  Sterimol/B1: 2.17272  Sterimol/B2: 3.57614  Sterimol/B3: 4.15216
  Sterimol/B4: 4.47919  Sterimol/L: 13.1765 
 
 Surface and Volume Properties
  Accessible surface: 401.507  Positive charged surface: 164.256  Negative charged surface: 237.252  Volume: 190.125
  Hydrophobic surface: 141.954  Hydrophilic surface: 259.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  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:


MMs03079144
PUBCHEM-ZINC03870002