MMsINC Database Search


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

MMsINC code: MMs01415187

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

O(c1cc(ccc1)C(OCC(=O)NCc1ccccc1)=O)c1ccccc1

InChI:

InChI=1/C22H19NO4/c24-21(23-15-17-8-3-1-4-9-17)16-26-22(25)18-10-7-13-20(14-18)27-19-11-5-2-6-12-19/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)=88.0788 kcal/mol

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

Topological Properties
Globularity: 0.0319393	Sterimol/B1: 3.21967	Sterimol/B2: 3.60105	Sterimol/B3: 3.84645
Sterimol/B4: 6.8175	Sterimol/L: 21.1381

Surface and Volume Properties
Accessible surface: 676.86	Positive charged surface: 387.641	Negative charged surface: 289.218	Volume: 351
Hydrophobic surface: 581.469	Hydrophilic surface: 95.391

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.