MMsINC Database Search


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MMsINC code: MMs02635339

Type: Neutral
Formula: C₁₉H₁₆N₂O₄

SMILES:

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

InChI:

InChI=1/C19H16N2O4/c1-24-15-9-7-13(8-10-15)11-14(12-20)18(22)21-17-6-4-3-5-16(17)19(23)25-2/h3-11H,1-2H3,(H,21,22)/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.09 kcal/mol

Physical Properties
Molecular Weight: 336.347 g/mol	logS: -4.67976	SlogP: 3.02748	Reactive groups: 0

Topological Properties
Globularity: 0.0760359	Sterimol/B1: 2.98496	Sterimol/B2: 4.1979	Sterimol/B3: 4.35952
Sterimol/B4: 7.61972	Sterimol/L: 16.7851

Surface and Volume Properties
Accessible surface: 599.371	Positive charged surface: 397.499	Negative charged surface: 201.872	Volume: 318.75
Hydrophobic surface: 484.207	Hydrophilic surface: 115.164

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.