MMsINC Database Search


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MMsINC code: MMs01769163

Type: Neutral
Formula: C₁₉H₁₆N₂O₅

SMILES:

O(C)c1cc(ccc1O)\C=C(/C(=O)Nc1ccccc1C(OC)=O)\C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.647 kcal/mol

Physical Properties
Molecular Weight: 352.346 g/mol	logS: -4.31781	SlogP: 2.73308	Reactive groups: 0

Topological Properties
Globularity: 0.0990327	Sterimol/B1: 2.32743	Sterimol/B2: 5.51168	Sterimol/B3: 5.525
Sterimol/B4: 6.12154	Sterimol/L: 17.2926

Surface and Volume Properties
Accessible surface: 611.036	Positive charged surface: 414.529	Negative charged surface: 196.507	Volume: 323.875
Hydrophobic surface: 446.324	Hydrophilic surface: 164.712

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.