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NCID-ZINC04808150

 MMsINC code: MMs02409134
Type: Neutral
Formula: C17H21N2O8+
SMILES:   O1CC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1[n+]1cc(ccc1)C(=O)N
InChI:   InChI=1/C17H20N2O8/c1-9(20)25-13-8-24-17(19-6-4-5-12(7-19)16(18)23)15(27-11(3)22)14(13)26-10(2)21/h4-7,13-15,17H,8H2,1-3H3,(H-,18,23)/p+1/t13-,14+,15+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.361 g/mol  logS: -1.66728  SlogP: -0.5076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.419988  Sterimol/B1: 2.20599  Sterimol/B2: 3.78834  Sterimol/B3: 6.45463
  Sterimol/B4: 10.6248  Sterimol/L: 13.2164 
 
 Surface and Volume Properties
  Accessible surface: 619.12  Positive charged surface: 385.704  Negative charged surface: 233.416  Volume: 334.375
  Hydrophobic surface: 392.537  Hydrophilic surface: 226.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.