MMsINC Database Search


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MMsINC code: MMs01250269

Type: Neutral
Formula: C₁₉H₁₆N₂O₅

SMILES:

O(C)c1cc(\C=C(\C(=O)Nc2ccccc2C(OC)=O)/C#N)c(O)cc1

InChI:

InChI=1/C19H16N2O5/c1-25-14-7-8-17(22)12(10-14)9-13(11-20)18(23)21-16-6-4-3-5-15(16)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)=116.726 kcal/mol

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

Topological Properties
Globularity: 0.0105017	Sterimol/B1: 2.67011	Sterimol/B2: 2.89023	Sterimol/B3: 3.40947
Sterimol/B4: 7.65638	Sterimol/L: 16.6756

Surface and Volume Properties
Accessible surface: 611.152	Positive charged surface: 400.11	Negative charged surface: 211.042	Volume: 323
Hydrophobic surface: 448.12	Hydrophilic surface: 163.032

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.