MMsINC Database Search


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

MMsINC code: MMs02766074

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₅

SMILES:

Clc1cc(OC)c(NC(=O)c2cc3c(cc2OCC(=O)N)cccc3)cc1OC

InChI:

InChI=1/C21H19ClN2O5/c1-27-18-10-16(19(28-2)9-15(18)22)24-21(26)14-7-12-5-3-4-6-13(12)8-17(14)29-11-20(23)25/h3-10H,11H2,1-2H3,(H2,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.673 kcal/mol

Physical Properties
Molecular Weight: 414.845 g/mol	logS: -6.39674	SlogP: 3.6268	Reactive groups: 0

Topological Properties
Globularity: 0.0395452	Sterimol/B1: 2.32033	Sterimol/B2: 4.00632	Sterimol/B3: 4.65315
Sterimol/B4: 9.75259	Sterimol/L: 16.8847

Surface and Volume Properties
Accessible surface: 667.934	Positive charged surface: 422.094	Negative charged surface: 233.936	Volume: 366.5
Hydrophobic surface: 526.403	Hydrophilic surface: 141.531

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.