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PUBCHEM-ZINC03869571

 MMsINC code: MMs03078672
Type: Neutral
Formula: C16H21N2O7+
SMILES:   O1C(C(O)=O)C(O)C(O)C(O)C1[n+]1cc(ccc1)C1N(C)C(=O)CC1
InChI:   InChI=1/C16H20N2O7/c1-17-9(4-5-10(17)19)8-3-2-6-18(7-8)15-13(22)11(20)12(21)14(25-15)16(23)24/h2-3,6-7,9,11-15,20-22H,4-5H2,1H3/p+1/t9-,11+,12-,13+,14+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.351 g/mol  logS: 0.17054  SlogP: -1.4769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103492  Sterimol/B1: 2.57196  Sterimol/B2: 4.03563  Sterimol/B3: 4.30404
  Sterimol/B4: 6.16604  Sterimol/L: 16.0988 
 
 Surface and Volume Properties
  Accessible surface: 570.036  Positive charged surface: 418.054  Negative charged surface: 151.981  Volume: 312
  Hydrophobic surface: 310.87  Hydrophilic surface: 259.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 1
  Chiral centers: 6
 
 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


MMs03078673
PUBCHEM-ZINC03869571