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MMsINC code: MMs00689450

Type: Ionized
Formula: C₁₉H₁₉N₂O₅-

SMILES:

Oc1cc(C(=O)[O-])c(NC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)cc1

InChI:

InChI=1/C19H20N2O5/c1-19(2,3)18(26)20-12-6-4-11(5-7-12)16(23)21-15-9-8-13(22)10-14(15)17(24)25/h4-10,22H,1-3H3,(H,20,26)(H,21,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6174 kcal/mol

Physical Properties
Molecular Weight: 355.37 g/mol	logS: -4.03753	SlogP: 1.9926	Reactive groups: 0

Topological Properties
Globularity: 0.0210609	Sterimol/B1: 3.0617	Sterimol/B2: 3.63303	Sterimol/B3: 4.0096
Sterimol/B4: 6.02583	Sterimol/L: 19.5859

Surface and Volume Properties
Accessible surface: 613.153	Positive charged surface: 337.239	Negative charged surface: 275.914	Volume: 332.5
Hydrophobic surface: 386.003	Hydrophilic surface: 227.15

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs00689449
CHEMBRIDGE-ZINC01216237