MMsINC Database Search


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

MMsINC code: MMs01499322

Type: Neutral
Formula: C₁₉H₂₃ClN₂O₅

SMILES:

Clc1cc(OC)c(NC(=O)COC(=O)c2[nH]c(C)c(C(O)C)c2C)cc1C

InChI:

InChI=1/C19H23ClN2O5/c1-9-6-14(15(26-5)7-13(9)20)22-16(24)8-27-19(25)18-10(2)17(12(4)23)11(3)21-18/h6-7,12,21,23H,8H2,1-5H3,(H,22,24)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7792 kcal/mol

Physical Properties
Molecular Weight: 394.855 g/mol	logS: -3.87641	SlogP: 3.54626	Reactive groups: 0

Topological Properties
Globularity: 0.0234651	Sterimol/B1: 2.02647	Sterimol/B2: 2.83261	Sterimol/B3: 3.84327
Sterimol/B4: 8.57041	Sterimol/L: 19.6682

Surface and Volume Properties
Accessible surface: 671.656	Positive charged surface: 421.908	Negative charged surface: 249.748	Volume: 360.5
Hydrophobic surface: 501.821	Hydrophilic surface: 169.835

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.