MMsINC Database Search


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

MMsINC code: MMs01359136

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

O(c1ccc(cc1)C(OCC(=O)NCc1ccccc1)=O)c1ccccc1

InChI:

InChI=1/C22H19NO4/c24-21(23-15-17-7-3-1-4-8-17)16-26-22(25)18-11-13-20(14-12-18)27-19-9-5-2-6-10-19/h1-14H,15-16H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3336 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -5.48979	SlogP: 4.2185	Reactive groups: 0

Topological Properties
Globularity: 0.0312592	Sterimol/B1: 3.79162	Sterimol/B2: 3.79651	Sterimol/B3: 3.96791
Sterimol/B4: 4.00346	Sterimol/L: 22.9257

Surface and Volume Properties
Accessible surface: 676.518	Positive charged surface: 390.348	Negative charged surface: 286.17	Volume: 350.75
Hydrophobic surface: 580.25	Hydrophilic surface: 96.268

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.