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NCID-ZINC04692149

 MMsINC code: MMs02393768
Type: Neutral
Formula: C26H33NO11
SMILES:   O(C(C(OC(=O)C)C(OC(=O)C)COC(=O)C)C(OC(=O)C)C(=O)NC1CCc2c(C1)
cccc2)C(=O)C
InChI:   InChI=1/C26H33NO11/c1-14(28)34-13-22(35-15(2)29)23(36-16(3)30)24(37-17(4)31)25(38-18(5)32)26(33)27-21-11-10-19-8-6-7-9-20(19)12-21/h6-9,21-25H,10-13H2,1-5H3,(H,27,33)/t21-,22+,23-,24+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 535.546 g/mol  logS: -4.05577  SlogP: 0.94994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133774  Sterimol/B1: 2.13346  Sterimol/B2: 3.68883  Sterimol/B3: 6.51595
  Sterimol/B4: 10.8752  Sterimol/L: 19.4166 
 
 Surface and Volume Properties
  Accessible surface: 831.617  Positive charged surface: 490.472  Negative charged surface: 341.146  Volume: 491.875
  Hydrophobic surface: 670.057  Hydrophilic surface: 161.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.