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NCID-ZINC01567929

 MMsINC code: MMs02228875
Type: Neutral
Formula: C15H14O9
SMILES:   O1C(C2(O)C3OC4(C(C3)C(OC4)=O)CC2=O)=C(O)C(=O)C=C1CO
InChI:   InChI=1/C15H14O9/c16-4-6-1-8(17)11(19)12(23-6)15(21)9(18)3-14-5-22-13(20)7(14)2-10(15)24-14/h1,7,10,16,19,21H,2-5H2/t7-,10-,14+,15-/m0/s1

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Potential Energy
Epot(MMFF94)=84.5369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.268 g/mol  logS: -1.99239  SlogP: -1.3639  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.122422  Sterimol/B1: 2.69195  Sterimol/B2: 4.707  Sterimol/B3: 4.86209
  Sterimol/B4: 4.8909  Sterimol/L: 13.5178 
 
 Surface and Volume Properties
  Accessible surface: 490.46  Positive charged surface: 296.822  Negative charged surface: 193.638  Volume: 267.375
  Hydrophobic surface: 222.639  Hydrophilic surface: 267.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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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Ions/Tautomers related molecules: no related molecules available.