MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01889390

Type: Neutral
Formula: C₂₂H₁₆N₂O₅

SMILES:

o1c(ccc1\C=C(\C(=O)Nc1ccc(OC)cc1)/C#N)-c1ccc(cc1)C(O)=O

InChI:

InChI=1/C22H16N2O5/c1-28-18-8-6-17(7-9-18)24-21(25)16(13-23)12-19-10-11-20(29-19)14-2-4-15(5-3-14)22(26)27/h2-12H,1H3,(H,24,25)(H,26,27)/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.128 kcal/mol

Physical Properties
Molecular Weight: 388.379 g/mol	logS: -6.41418	SlogP: 4.19908	Reactive groups: 0

Topological Properties
Globularity: 0.128749	Sterimol/B1: 2.2529	Sterimol/B2: 2.57182	Sterimol/B3: 5.32555
Sterimol/B4: 11.5515	Sterimol/L: 14.7218

Surface and Volume Properties
Accessible surface: 648.633	Positive charged surface: 377.776	Negative charged surface: 270.858	Volume: 357.625
Hydrophobic surface: 443.941	Hydrophilic surface: 204.692

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01889391
IBS-ZINC04723195