MMsINC Database Search


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

MMsINC code: MMs00024205

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

O(C(=O)c1cc(cc(N)c1)C(OCc1ccccc1)=O)Cc1ccccc1

InChI:

InChI=1/C22H19NO4/c23-20-12-18(21(24)26-14-16-7-3-1-4-8-16)11-19(13-20)22(25)27-15-17-9-5-2-6-10-17/h1-13H,14-15,23H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7305 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -5.40502	SlogP: 4.5156	Reactive groups: 0

Topological Properties
Globularity: 0.0359924	Sterimol/B1: 3.61782	Sterimol/B2: 3.61797	Sterimol/B3: 3.67374
Sterimol/B4: 5.45476	Sterimol/L: 21.187

Surface and Volume Properties
Accessible surface: 670.629	Positive charged surface: 389.108	Negative charged surface: 281.521	Volume: 350
Hydrophobic surface: 525.35	Hydrophilic surface: 145.279

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.