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MMsINC code: MMs00112615

Type: Neutral
Formula: C₁₇H₁₉N₂O₅+

SMILES:

O(CC(O)C[n+]1cc(ccc1)C(O)=O)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H18N2O5/c1-12(20)18-14-4-6-16(7-5-14)24-11-15(21)10-19-8-2-3-13(9-19)17(22)23/h2-9,15,21H,10-11H2,1H3,(H-,18,20,22,23)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7784 kcal/mol

Physical Properties
Molecular Weight: 331.348 g/mol	logS: -1.81739	SlogP: 1.337	Reactive groups: 0

Topological Properties
Globularity: 0.0358309	Sterimol/B1: 3.28683	Sterimol/B2: 4.04422	Sterimol/B3: 4.16699
Sterimol/B4: 4.81912	Sterimol/L: 19.8697

Surface and Volume Properties
Accessible surface: 601.874	Positive charged surface: 391.815	Negative charged surface: 210.059	Volume: 308.75
Hydrophobic surface: 383.681	Hydrophilic surface: 218.193

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs00112616
ASINEX-ZINC00297640