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NCID-ZINC04921281

 MMsINC code: MMs02416360
Type: Neutral
Formula: C18H23N2O8+
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1[n+]1cc(ccc1)C(=O)NC
InChI:   InChI=1/C18H22N2O8/c1-10(21)25-9-14-15(26-11(2)22)16(27-12(3)23)18(28-14)20-7-5-6-13(8-20)17(24)19-4/h5-8,14-16,18H,9H2,1-4H3/p+1/t14-,15+,16+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.388 g/mol  logS: -1.56129  SlogP: -0.2469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965564  Sterimol/B1: 2.06237  Sterimol/B2: 3.9585  Sterimol/B3: 4.31887
  Sterimol/B4: 9.7005  Sterimol/L: 17.2611 
 
 Surface and Volume Properties
  Accessible surface: 657.078  Positive charged surface: 454.856  Negative charged surface: 202.222  Volume: 354.625
  Hydrophobic surface: 481.284  Hydrophilic surface: 175.794
 
 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.