MMsINC Database Search


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

MMsINC code: MMs01615641

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₅

SMILES:

Clc1ccc(OCCN2C(=O)C(NC2=O)(C)c2cc3OCOc3cc2)cc1

InChI:

InChI=1/C19H17ClN2O5/c1-19(12-2-7-15-16(10-12)27-11-26-15)17(23)22(18(24)21-19)8-9-25-14-5-3-13(20)4-6-14/h2-7,10H,8-9,11H2,1H3,(H,21,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0517 kcal/mol

Physical Properties
Molecular Weight: 388.807 g/mol	logS: -4.66371	SlogP: 3.2262	Reactive groups: 0

Topological Properties
Globularity: 0.163395	Sterimol/B1: 2.47337	Sterimol/B2: 3.87654	Sterimol/B3: 4.55205
Sterimol/B4: 8.95837	Sterimol/L: 14.962

Surface and Volume Properties
Accessible surface: 619.479	Positive charged surface: 352.067	Negative charged surface: 267.412	Volume: 338.25
Hydrophobic surface: 469.982	Hydrophilic surface: 149.497

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.