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MMsINC code: MMs02342483

Type: Ionized
Formula: C₁₇H₁₉N₂O₅-

SMILES:

O1CCOC1(CC(=O)NCCc1c2c([nH]c1)cccc2)CC(=O)[O-]

InChI:

InChI=1/C17H20N2O5/c20-15(9-17(10-16(21)22)23-7-8-24-17)18-6-5-12-11-19-14-4-2-1-3-13(12)14/h1-4,11,19H,5-10H2,(H,18,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.607 kcal/mol

Physical Properties
Molecular Weight: 331.348 g/mol	logS: -2.39259	SlogP: 0.09977	Reactive groups: 0

Topological Properties
Globularity: 0.0679918	Sterimol/B1: 2.53821	Sterimol/B2: 3.77402	Sterimol/B3: 4.41204
Sterimol/B4: 7.1068	Sterimol/L: 16.9284

Surface and Volume Properties
Accessible surface: 577.726	Positive charged surface: 360.084	Negative charged surface: 213.234	Volume: 306.875
Hydrophobic surface: 397.242	Hydrophilic surface: 180.484

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
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:

MMs02342482
NCID-ZINC01716917