MMsINC Database Search


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

MMsINC code: MMs00236063

Type: Ionized
Formula: C₂₂H₁₈NO₄-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7003 kcal/mol

Physical Properties
Molecular Weight: 360.389 g/mol	logS: -6.00552	SlogP: 2.9221	Reactive groups: 0

Topological Properties
Globularity: 0.12804	Sterimol/B1: 3.5069	Sterimol/B2: 5.52319	Sterimol/B3: 5.66141
Sterimol/B4: 5.92782	Sterimol/L: 15.6559

Surface and Volume Properties
Accessible surface: 614.764	Positive charged surface: 357.146	Negative charged surface: 257.33	Volume: 345.5
Hydrophobic surface: 520.839	Hydrophilic surface: 93.925

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs00236062
ASINEX-ZINC01328124