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MMsINC code: MMs03953628

Type: Neutral
Formula: C₁₉H₁₄N₂O₅

SMILES:

O(C(=O)c1ccc(cc1)\C=C(\C(=O)Nc1ccccc1C(O)=O)/C#N)C

InChI:

InChI=1/C19H14N2O5/c1-26-19(25)13-8-6-12(7-9-13)10-14(11-20)17(22)21-16-5-3-2-4-15(16)18(23)24/h2-10H,1H3,(H,21,22)(H,23,24)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.47 kcal/mol

Physical Properties
Molecular Weight: 350.33 g/mol	logS: -4.59878	SlogP: 2.71708	Reactive groups: 0

Topological Properties
Globularity: 0.0199793	Sterimol/B1: 3.00326	Sterimol/B2: 3.1786	Sterimol/B3: 4.68154
Sterimol/B4: 4.88409	Sterimol/L: 19.8142

Surface and Volume Properties
Accessible surface: 601.044	Positive charged surface: 348.216	Negative charged surface: 252.827	Volume: 315.625
Hydrophobic surface: 395.558	Hydrophilic surface: 205.486

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs03953629
VITASM-ZINC04599710