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SIAL-ZINC01319920

 MMsINC code: MMs03913767
Type: Neutral
Formula: C25H26ClNO9
SMILES:   Clc1cc(OC)c(NC(=O)c2cc3c(cc2OC2OC(CO)C(O)C(O)C2O)cccc3)cc1OC
InChI:   InChI=1/C25H26ClNO9/c1-33-18-10-16(19(34-2)9-15(18)26)27-24(32)14-7-12-5-3-4-6-13(12)8-17(14)35-25-23(31)22(30)21(29)20(11-28)36-25/h3-10,20-23,25,28-31H,11H2,1-2H3,(H,27,32)/t20-,21+,22-,23-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.934 g/mol  logS: -5.48023  SlogP: 1.9414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785271  Sterimol/B1: 2.34693  Sterimol/B2: 2.53827  Sterimol/B3: 6.09309
  Sterimol/B4: 12.3822  Sterimol/L: 17.2739 
 
 Surface and Volume Properties
  Accessible surface: 772.469  Positive charged surface: 525.241  Negative charged surface: 237.261  Volume: 449.25
  Hydrophobic surface: 580.695  Hydrophilic surface: 191.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.