MMsINC Database Search


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

MMsINC code: MMs01382510

Type: Neutral
Formula: C₁₉H₁₈N₂O₅

SMILES:

O1CC(=O)N(c2c1cccc2)CC(OCC(=O)Nc1ccc(cc1)C)=O

InChI:

InChI=1/C19H18N2O5/c1-13-6-8-14(9-7-13)20-17(22)11-26-19(24)10-21-15-4-2-3-5-16(15)25-12-18(21)23/h2-9H,10-12H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.141 kcal/mol

Physical Properties
Molecular Weight: 354.362 g/mol	logS: -4.55872	SlogP: 1.90232	Reactive groups: 1

Topological Properties
Globularity: 0.0378059	Sterimol/B1: 3.09415	Sterimol/B2: 3.82989	Sterimol/B3: 4.48814
Sterimol/B4: 5.37931	Sterimol/L: 19.3707

Surface and Volume Properties
Accessible surface: 627.755	Positive charged surface: 387.761	Negative charged surface: 239.994	Volume: 325.125
Hydrophobic surface: 492.454	Hydrophilic surface: 135.301

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.