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NCID-ZINC04792448

 MMsINC code: MMs02406770
Type: Ionized
Formula: C16H21O12-
SMILES:   O(C(C(OC(=O)C)C(OC(=O)C)COC(=O)C)C(OC(=O)C)C(=O)[O-])C(=O)C
InChI:   InChI=1/C16H22O12/c1-7(17)24-6-12(25-8(2)18)13(26-9(3)19)14(27-10(4)20)15(16(22)23)28-11(5)21/h12-15H,6H2,1-5H3,(H,22,23)/p-1/t12-,13+,14+,15+/m1/s1

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Potential Energy
Epot(MMFF94)=35.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.332 g/mol  logS: -1.92448  SlogP: -1.9738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.504953  Sterimol/B1: 3.87057  Sterimol/B2: 5.33966  Sterimol/B3: 5.9438
  Sterimol/B4: 7.96382  Sterimol/L: 13.6971 
 
 Surface and Volume Properties
  Accessible surface: 633.389  Positive charged surface: 334.58  Negative charged surface: 298.809  Volume: 348
  Hydrophobic surface: 409.379  Hydrophilic surface: 224.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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MMs02406769
NCID-ZINC04792448