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MMsINC code: MMs00279182

Type: Ionized
Formula: C₁₇H₂₇N₂O₅+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)c1cc(OC)c(OC)cc1OC

InChI:

InChI=1/C17H26N2O5/c1-21-14-12-16(23-3)15(22-2)11-13(14)17(20)18-5-4-6-19-7-9-24-10-8-19/h11-12H,4-10H2,1-3H3,(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0123 kcal/mol

Physical Properties
Molecular Weight: 339.412 g/mol	logS: -2.0489	SlogP: -0.2526	Reactive groups: 0

Topological Properties
Globularity: 0.0547888	Sterimol/B1: 2.26539	Sterimol/B2: 3.47021	Sterimol/B3: 4.42657
Sterimol/B4: 9.46896	Sterimol/L: 18.97

Surface and Volume Properties
Accessible surface: 644.382	Positive charged surface: 572.013	Negative charged surface: 72.369	Volume: 336.875
Hydrophobic surface: 557.414	Hydrophilic surface: 86.968

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

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:

MMs00279181
ASINEX-ZINC02845726