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MMsINC code: MMs00233732

Type: Ionized
Formula: C₁₆H₂₃N₂O₄+

SMILES:

O(C)c1cc(ccc1)C[NH+]1CCNC(=O)C1CC(OCC)=O

InChI:

InChI=1/C16H22N2O4/c1-3-22-15(19)10-14-16(20)17-7-8-18(14)11-12-5-4-6-13(9-12)21-2/h4-6,9,14H,3,7-8,10-11H2,1-2H3,(H,17,20)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0764 kcal/mol

Physical Properties
Molecular Weight: 307.37 g/mol	logS: -2.22103	SlogP: -0.2019	Reactive groups: 1

Topological Properties
Globularity: 0.0959187	Sterimol/B1: 2.22557	Sterimol/B2: 3.52637	Sterimol/B3: 4.02904
Sterimol/B4: 7.55867	Sterimol/L: 16.7525

Surface and Volume Properties
Accessible surface: 570.88	Positive charged surface: 430.248	Negative charged surface: 140.632	Volume: 303.875
Hydrophobic surface: 446.8	Hydrophilic surface: 124.08

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs00233731
ASINEX-ZINC01236640