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NCID-ZINC04895994

 MMsINC code: MMs02413155
Type: Neutral
Formula: C21H27N2O10+
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1[n+]1cc(ccc1)C(
=O)NC
InChI:   InChI=1/C21H26N2O10/c1-11(24)29-10-16-17(30-12(2)25)18(31-13(3)26)19(32-14(4)27)21(33-16)23-8-6-7-15(9-23)20(28)22-5/h6-9,16-19,21H,10H2,1-5H3/p+1/t16-,17-,18-,19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.451 g/mol  logS: -1.97682  SlogP: -0.3152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.399824  Sterimol/B1: 2.13554  Sterimol/B2: 5.40841  Sterimol/B3: 7.92491
  Sterimol/B4: 8.41014  Sterimol/L: 15.1069 
 
 Surface and Volume Properties
  Accessible surface: 696.691  Positive charged surface: 468.271  Negative charged surface: 228.421  Volume: 412.75
  Hydrophobic surface: 511.217  Hydrophilic surface: 185.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  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.