MMsINC Database Search


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

MMsINC code: MMs00236062

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

O(C)c1cc(ccc1)CNC(=O)c1ccccc1-c1ccccc1C(O)=O

InChI:

InChI=1/C22H19NO4/c1-27-16-8-6-7-15(13-16)14-23-21(24)19-11-4-2-9-17(19)18-10-3-5-12-20(18)22(25)26/h2-13H,14H2,1H3,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.73 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -5.74507	SlogP: 4.2568	Reactive groups: 0

Topological Properties
Globularity: 0.117244	Sterimol/B1: 3.06736	Sterimol/B2: 5.12542	Sterimol/B3: 5.65224
Sterimol/B4: 6.15018	Sterimol/L: 16.1834

Surface and Volume Properties
Accessible surface: 624.277	Positive charged surface: 393.811	Negative charged surface: 229.083	Volume: 344.75
Hydrophobic surface: 524.26	Hydrophilic surface: 100.017

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00236063
ASINEX-ZINC01328124