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MMsINC code: MMs03951132

Type: Ionized
Formula: C₁₉H₁₅N₂O₅-

SMILES:

O(C)c1c(cccc1OC)\C=C(\C(=O)Nc1ccccc1C(=O)[O-])/C#N

InChI:

InChI=1/C19H16N2O5/c1-25-16-9-5-6-12(17(16)26-2)10-13(11-20)18(22)21-15-8-4-3-7-14(15)19(23)24/h3-10H,1-2H3,(H,21,22)(H,23,24)/p-1/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9895 kcal/mol

Physical Properties
Molecular Weight: 351.338 g/mol	logS: -4.57826	SlogP: 1.61298	Reactive groups: 0

Topological Properties
Globularity: 0.0273253	Sterimol/B1: 2.45889	Sterimol/B2: 4.69933	Sterimol/B3: 4.98915
Sterimol/B4: 5.26627	Sterimol/L: 18.34

Surface and Volume Properties
Accessible surface: 602.12	Positive charged surface: 350.241	Negative charged surface: 251.879	Volume: 324.25
Hydrophobic surface: 430.047	Hydrophilic surface: 172.073

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

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Parent related molecule:

MMs03951131
VITASM-ZINC02726727