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MMsINC code: MMs01727919

Type: Ionized
Formula: C₁₉H₁₅N₂O₅-

SMILES:

O=C1N(C(CCC(=O)Nc2ccccc2)C(=O)[O-])C(=O)c2c1cccc2

InChI:

InChI=1/C19H16N2O5/c22-16(20-12-6-2-1-3-7-12)11-10-15(19(25)26)21-17(23)13-8-4-5-9-14(13)18(21)24/h1-9,15H,10-11H2,(H,20,22)(H,25,26)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3563 kcal/mol

Physical Properties
Molecular Weight: 351.338 g/mol	logS: -4.27114	SlogP: 0.82	Reactive groups: 0

Topological Properties
Globularity: 0.0813782	Sterimol/B1: 3.88166	Sterimol/B2: 3.95242	Sterimol/B3: 4.55303
Sterimol/B4: 7.56299	Sterimol/L: 16.215

Surface and Volume Properties
Accessible surface: 589.72	Positive charged surface: 293.186	Negative charged surface: 296.535	Volume: 317.25
Hydrophobic surface: 404.925	Hydrophilic surface: 184.795

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

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:

MMs01727918
FRINTON-ZINC01711210