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MMsINC code: MMs00726012

Type: Ionized
Formula: C₁₇H₂₄N₃O₅+

SMILES:

O1CC[NH+](CC1)CCNC(=O)C(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C17H23N3O5/c1-2-25-17(23)13-3-5-14(6-4-13)19-16(22)15(21)18-7-8-20-9-11-24-12-10-20/h3-6H,2,7-12H2,1H3,(H,18,21)(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6082 kcal/mol

Physical Properties
Molecular Weight: 350.395 g/mol	logS: -2.63346	SlogP: -1.1669	Reactive groups: 0

Topological Properties
Globularity: 0.0158908	Sterimol/B1: 2.58015	Sterimol/B2: 2.91658	Sterimol/B3: 3.6812
Sterimol/B4: 5.89278	Sterimol/L: 22.1707

Surface and Volume Properties
Accessible surface: 655.472	Positive charged surface: 481.306	Negative charged surface: 174.166	Volume: 338.75
Hydrophobic surface: 460.371	Hydrophilic surface: 195.101

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs00726011
CHEMBRIDGE-ZINC02846298