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MMsINC code: MMs02036142

Type: Ionized
Formula: C₁₇H₂₇N₂O₄+

SMILES:

O1C(C[NH+](CC1C)CC(O)COc1ccc(NC(=O)C)cc1)C

InChI:

InChI=1/C17H26N2O4/c1-12-8-19(9-13(2)23-12)10-16(21)11-22-17-6-4-15(5-7-17)18-14(3)20/h4-7,12-13,16,21H,8-11H2,1-3H3,(H,18,20)/p+1/t12-,13-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7467 kcal/mol

Physical Properties
Molecular Weight: 323.413 g/mol	logS: -2.26157	SlogP: 0.0768	Reactive groups: 0

Topological Properties
Globularity: 0.0412044	Sterimol/B1: 2.00059	Sterimol/B2: 2.67716	Sterimol/B3: 5.53807
Sterimol/B4: 5.91799	Sterimol/L: 19.9703

Surface and Volume Properties
Accessible surface: 627.736	Positive charged surface: 454.39	Negative charged surface: 173.346	Volume: 326
Hydrophobic surface: 477.052	Hydrophilic surface: 150.684

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs02036141
IFLAB-ZINC04280282