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NCID-ZINC04782904

 MMsINC code: MMs02405373
Type: Neutral
Formula: C22H24O9
SMILES:   O1c2c(OC1)cc1c(c2)C(C(C(O)=O)C(CO)C1O)c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C22H24O9/c1-27-16-4-10(5-17(28-2)21(16)29-3)18-11-6-14-15(31-9-30-14)7-12(11)20(24)13(8-23)19(18)22(25)26/h4-7,13,18-20,23-24H,8-9H2,1-3H3,(H,25,26)/t13-,18+,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.425 g/mol  logS: -2.71458  SlogP: 2.0248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.333466  Sterimol/B1: 2.16057  Sterimol/B2: 4.9074  Sterimol/B3: 7.4543
  Sterimol/B4: 8.32185  Sterimol/L: 14.1038 
 
 Surface and Volume Properties
  Accessible surface: 659.868  Positive charged surface: 525.758  Negative charged surface: 134.11  Volume: 380.875
  Hydrophobic surface: 425.298  Hydrophilic surface: 234.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  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


MMs02405374
NCID-ZINC04782904