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PUBCHEM-ZINC05998552

 MMsINC code: MMs03482574
Type: Ionized
Formula: C12H9O7-
SMILES:   O1C=2C(C=C(C(O)C(=O)[O-])C(=O)C=2OC)=CC=C1O
InChI:   InChI=1/C12H10O7/c1-18-11-8(14)6(9(15)12(16)17)4-5-2-3-7(13)19-10(5)11/h2-4,9,13,15H,1H3,(H,16,17)/p-1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=64.5677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.197 g/mol  logS: -2.53885  SlogP: -1.1797  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0485838  Sterimol/B1: 2.57657  Sterimol/B2: 3.22233  Sterimol/B3: 3.9331
  Sterimol/B4: 7.68769  Sterimol/L: 13.1302 
 
 Surface and Volume Properties
  Accessible surface: 434.072  Positive charged surface: 241.296  Negative charged surface: 187.383  Volume: 216
  Hydrophobic surface: 232.097  Hydrophilic surface: 201.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 2  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:


MMs03482573
PUBCHEM-ZINC05998552