MMsINC Database Search


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

MMsINC code: MMs01408233

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₅

SMILES:

Clc1ccc(nc1)NC(=O)C(OC(=O)c1cc(OC)c(OCC)cc1)C

InChI:

InChI=1/C18H19ClN2O5/c1-4-25-14-7-5-12(9-15(14)24-3)18(23)26-11(2)17(22)21-16-8-6-13(19)10-20-16/h5-11H,4H2,1-3H3,(H,20,21,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.484 kcal/mol

Physical Properties
Molecular Weight: 378.812 g/mol	logS: -4.30563	SlogP: 3.3263	Reactive groups: 0

Topological Properties
Globularity: 0.035999	Sterimol/B1: 2.57896	Sterimol/B2: 3.6831	Sterimol/B3: 4.01274
Sterimol/B4: 7.82327	Sterimol/L: 19.6297

Surface and Volume Properties
Accessible surface: 666.833	Positive charged surface: 418.391	Negative charged surface: 248.442	Volume: 339.875
Hydrophobic surface: 522.09	Hydrophilic surface: 144.743

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.