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NCID-ZINC05890532

 MMsINC code: MMs02510584
Type: Neutral
Formula: C13H16O8
SMILES:   O1C(C(O)=O)C(O)C(O)C(O)C1Oc1cc(ccc1O)C
InChI:   InChI=1/C13H16O8/c1-5-2-3-6(14)7(4-5)20-13-10(17)8(15)9(16)11(21-13)12(18)19/h2-4,8-11,13-17H,1H3,(H,18,19)/t8-,9+,10+,11-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.263 g/mol  logS: -1.10766  SlogP: -1.02838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224464  Sterimol/B1: 2.34643  Sterimol/B2: 4.05027  Sterimol/B3: 5.52618
  Sterimol/B4: 5.73167  Sterimol/L: 12.4928 
 
 Surface and Volume Properties
  Accessible surface: 493.073  Positive charged surface: 312.016  Negative charged surface: 181.057  Volume: 253.25
  Hydrophobic surface: 234.979  Hydrophilic surface: 258.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02510585
NCID-ZINC05890532