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MMsINC code: MMs00850838

Type: Ionized
Formula: C₁₆H₁₉N₂O₆-

SMILES:

O(CC)c1cc2c(NC(=O)N(CCCC(=O)[O-])C2=O)cc1OCC

InChI:

InChI=1/C16H20N2O6/c1-3-23-12-8-10-11(9-13(12)24-4-2)17-16(22)18(15(10)21)7-5-6-14(19)20/h8-9H,3-7H2,1-2H3,(H,17,22)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6664 kcal/mol

Physical Properties
Molecular Weight: 335.336 g/mol	logS: -2.92707	SlogP: 1.0018	Reactive groups: 0

Topological Properties
Globularity: 0.0431944	Sterimol/B1: 2.56647	Sterimol/B2: 3.18929	Sterimol/B3: 4.28666
Sterimol/B4: 8.63197	Sterimol/L: 17.5748

Surface and Volume Properties
Accessible surface: 597.971	Positive charged surface: 396.145	Negative charged surface: 201.826	Volume: 307.625
Hydrophobic surface: 355.719	Hydrophilic surface: 242.252

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs00850837
CHEMDIV-ZINC00424193