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MMsINC code: MMs03951131

Type: Neutral
Formula: C₁₉H₁₆N₂O₅

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)/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.049 kcal/mol

Physical Properties
Molecular Weight: 352.346 g/mol	logS: -4.31781	SlogP: 2.94768	Reactive groups: 0

Topological Properties
Globularity: 0.0157259	Sterimol/B1: 2.82445	Sterimol/B2: 3.08085	Sterimol/B3: 4.91476
Sterimol/B4: 5.19003	Sterimol/L: 17.9722

Surface and Volume Properties
Accessible surface: 599.468	Positive charged surface: 384.584	Negative charged surface: 214.884	Volume: 323.875
Hydrophobic surface: 422.023	Hydrophilic surface: 177.445

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03951132
VITASM-ZINC02726727