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NCID-ZINC04782904

 MMsINC code: MMs02405374
Type: Ionized
Formula: C22H23O9-
SMILES:   O1c2c(OC1)cc1c(c2)C(C(C(=O)[O-])C(CO)C1O)c1cc(OC)c(OC)c(OC)c
1
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)/p-1/t13-,18+,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.417 g/mol  logS: -2.97503  SlogP: 0.6901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282724  Sterimol/B1: 2.25711  Sterimol/B2: 3.89391  Sterimol/B3: 7.2917
  Sterimol/B4: 7.95712  Sterimol/L: 14.1995 
 
 Surface and Volume Properties
  Accessible surface: 651.568  Positive charged surface: 487.332  Negative charged surface: 164.236  Volume: 381.875
  Hydrophobic surface: 433.376  Hydrophilic surface: 218.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02405373
NCID-ZINC04782904