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NCID-ZINC05495990

 MMsINC code: MMs02467437
Type: Ionized
Formula: C26H34NO11+
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1Oc1ccc(cc1)C(=O
)C(C[NH+](C)C)=C
InChI:   InChI=1/C26H33NO11/c1-14(12-27(6)7)22(32)19-8-10-20(11-9-19)37-26-25(36-18(5)31)24(35-17(4)30)23(34-16(3)29)21(38-26)13-33-15(2)28/h8-11,21,23-26H,1,12-13H2,2-7H3/p+1/t21-,23+,24+,25+,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 536.554 g/mol  logS: -3.95382  SlogP: 0.0319  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0863526  Sterimol/B1: 2.21141  Sterimol/B2: 3.88158  Sterimol/B3: 5.62469
  Sterimol/B4: 9.73558  Sterimol/L: 20.9189 
 
 Surface and Volume Properties
  Accessible surface: 831.77  Positive charged surface: 550.281  Negative charged surface: 281.489  Volume: 502.875
  Hydrophobic surface: 592.352  Hydrophilic surface: 239.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02467436
NCID-ZINC05495990