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MMsINC code: MMs02059253

Type: Ionized
Formula: C₁₇H₂₃N₂O₄+

SMILES:

O1CC[NH+](CC1)C(CNC(=O)C1CC1)c1cc2OCOc2cc1

InChI:

InChI=1/C17H22N2O4/c20-17(12-1-2-12)18-10-14(19-5-7-21-8-6-19)13-3-4-15-16(9-13)23-11-22-15/h3-4,9,12,14H,1-2,5-8,10-11H2,(H,18,20)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7964 kcal/mol

Physical Properties
Molecular Weight: 319.381 g/mol	logS: -1.95995	SlogP: -0.0068	Reactive groups: 0

Topological Properties
Globularity: 0.138497	Sterimol/B1: 2.40581	Sterimol/B2: 4.1786	Sterimol/B3: 5.81287
Sterimol/B4: 5.94592	Sterimol/L: 15.848

Surface and Volume Properties
Accessible surface: 559.602	Positive charged surface: 433.177	Negative charged surface: 126.425	Volume: 310.875
Hydrophobic surface: 423.182	Hydrophilic surface: 136.42

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:

MMs02059252
IFLAB-ZINC04568670