MMsINC Database Search


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

MMsINC code: MMs02557454

Type: Neutral
Formula: C₂₅H₁₈N₂O₅

SMILES:

O(C(=O)c1ccccc1)c1ccc(cc1)\C=C(/C(=O)Nc1ccccc1C(OC)=O)\C#N

InChI:

InChI=1/C25H18N2O5/c1-31-25(30)21-9-5-6-10-22(21)27-23(28)19(16-26)15-17-11-13-20(14-12-17)32-24(29)18-7-3-2-4-8-18/h2-15H,1H3,(H,27,28)/b19-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.784 kcal/mol

Physical Properties
Molecular Weight: 426.428 g/mol	logS: -6.74344	SlogP: 4.23808	Reactive groups: 0

Topological Properties
Globularity: 0.0205575	Sterimol/B1: 2.1219	Sterimol/B2: 3.44438	Sterimol/B3: 4.11014
Sterimol/B4: 8.96072	Sterimol/L: 22.6708

Surface and Volume Properties
Accessible surface: 726.463	Positive charged surface: 412.299	Negative charged surface: 314.164	Volume: 398.125
Hydrophobic surface: 589.418	Hydrophilic surface: 137.045

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.