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MDPI-ZINC03851447

 MMsINC code: MMs02183313
Type: Ionized
Formula: C14H22NO9+
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C([NH3+])C1OC(=O)C
InChI:   InChI=1/C14H21NO9/c1-6(16)20-5-10-12(21-7(2)17)13(22-8(3)18)11(15)14(24-10)23-9(4)19/h10-14H,5,15H2,1-4H3/p+1/t10-,11+,12+,13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.328 g/mol  logS: -1.09184  SlogP: -1.6886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210858  Sterimol/B1: 2.81163  Sterimol/B2: 4.17175  Sterimol/B3: 5.48879
  Sterimol/B4: 8.20503  Sterimol/L: 15.2892 
 
 Surface and Volume Properties
  Accessible surface: 606.235  Positive charged surface: 392.364  Negative charged surface: 213.872  Volume: 309.5
  Hydrophobic surface: 412.479  Hydrophilic surface: 193.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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MMs02183312
MDPI-ZINC03851447