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NCID-ZINC04805210

 MMsINC code: MMs02409041
Type: Neutral
Formula: C22H29N2O10+
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1[n+]1cc(ccc1)C(
=O)NCC
InChI:   InChI=1/C22H28N2O10/c1-6-23-21(29)16-8-7-9-24(10-16)22-20(33-15(5)28)19(32-14(4)27)18(31-13(3)26)17(34-22)11-30-12(2)25/h7-10,17-20,22H,6,11H2,1-5H3/p+1/t17-,18+,19+,20-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.478 g/mol  logS: -2.30403  SlogP: 0.0749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238934  Sterimol/B1: 3.27246  Sterimol/B2: 4.8124  Sterimol/B3: 7.79608
  Sterimol/B4: 8.37018  Sterimol/L: 16.7325 
 
 Surface and Volume Properties
  Accessible surface: 774.8  Positive charged surface: 497.278  Negative charged surface: 277.522  Volume: 433
  Hydrophobic surface: 578.869  Hydrophilic surface: 195.931
 
 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.