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MDPI-ZINC04204368

 MMsINC code: MMs02184121
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)=37.3892 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: 0.1625  Sterimol/B1: 3.92719  Sterimol/B2: 3.96009  Sterimol/B3: 4.93706
  Sterimol/B4: 7.14475  Sterimol/L: 15.5597 
 
 Surface and Volume Properties
  Accessible surface: 632.168  Positive charged surface: 338.621  Negative charged surface: 293.547  Volume: 347.625
  Hydrophobic surface: 421.66  Hydrophilic surface: 210.508
 
 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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MMs02184120
MDPI-ZINC04204368