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PUBCHEM-ZINC05967149

 MMsINC code: MMs03466939
Type: Ionized
Formula: C17H22NO5+
SMILES:   O1C2C3[NH+](C(CC(OC(=O)C(O)(CO)c4ccccc4)C3)C12)C
InChI:   InChI=1/C17H21NO5/c1-18-12-7-11(8-13(18)15-14(12)23-15)22-16(20)17(21,9-19)10-5-3-2-4-6-10/h2-6,11-15,19,21H,7-9H2,1H3/p+1/t11-,12+,13-,14+,15-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.365 g/mol  logS: -2.22773  SlogP: -1.0835  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111104  Sterimol/B1: 2.53186  Sterimol/B2: 3.92106  Sterimol/B3: 4.40943
  Sterimol/B4: 5.2431  Sterimol/L: 16.0732 
 
 Surface and Volume Properties
  Accessible surface: 550.493  Positive charged surface: 387.11  Negative charged surface: 163.383  Volume: 304.375
  Hydrophobic surface: 410.475  Hydrophilic surface: 140.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs03466938
PUBCHEM-ZINC05967149