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AURORAFEINCHEMIE-ZINC04816154

 MMsINC code: MMs00471250
Type: Ionized
Formula: C12H14O6-2
SMILES:   OC=1CC(CC(=O)C=1C(CC(=O)[O-])C(=O)[O-])(C)C
InChI:   InChI=1/C12H16O6/c1-12(2)4-7(13)10(8(14)5-12)6(11(17)18)3-9(15)16/h6,13H,3-5H2,1-2H3,(H,15,16)(H,17,18)/p-2/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=27.4447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.238 g/mol  logS: -1.40725  SlogP: -1.3063  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.179164  Sterimol/B1: 3.08288  Sterimol/B2: 3.34499  Sterimol/B3: 3.96325
  Sterimol/B4: 5.09676  Sterimol/L: 11.8499 
 
 Surface and Volume Properties
  Accessible surface: 418.209  Positive charged surface: 217.437  Negative charged surface: 200.772  Volume: 221.5
  Hydrophobic surface: 188.695  Hydrophilic surface: 229.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00471247
AURORAFEINCHEMIE-ZINC04816154