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MMsINC code: MMs02059337

Type: Ionized
Formula: C₁₆H₂₃N₂O₄+

SMILES:

O1CC[NH+](CC1)C(CNC(=O)CC)c1cc2OCOc2cc1

InChI:

InChI=1/C16H22N2O4/c1-2-16(19)17-10-13(18-5-7-20-8-6-18)12-3-4-14-15(9-12)22-11-21-14/h3-4,9,13H,2,5-8,10-11H2,1H3,(H,17,19)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7229 kcal/mol

Physical Properties
Molecular Weight: 307.37 g/mol	logS: -1.86022	SlogP: -0.0068	Reactive groups: 0

Topological Properties
Globularity: 0.165209	Sterimol/B1: 2.4463	Sterimol/B2: 2.48234	Sterimol/B3: 5.02081
Sterimol/B4: 9.83065	Sterimol/L: 13.2616

Surface and Volume Properties
Accessible surface: 548.622	Positive charged surface: 431.15	Negative charged surface: 117.472	Volume: 300.25
Hydrophobic surface: 406.221	Hydrophilic surface: 142.401

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs02059336
IFLAB-ZINC04568744