MMsINC Database Search


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

MMsINC code: MMs00272281

Type: Neutral
Formula: C₁₈H₂₃ClN₂O₆

SMILES:

Clc1cc(cc(OC)c1O)C1NC(=O)N(C)C(C)=C1C(OCCOCC)=O

InChI:

InChI=1/C18H23ClN2O6/c1-5-26-6-7-27-17(23)14-10(2)21(3)18(24)20-15(14)11-8-12(19)16(22)13(9-11)25-4/h8-9,15,22H,5-7H2,1-4H3,(H,20,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2704 kcal/mol

Physical Properties
Molecular Weight: 398.843 g/mol	logS: -3.30414	SlogP: 2.6995	Reactive groups: 0

Topological Properties
Globularity: 0.118382	Sterimol/B1: 2.75353	Sterimol/B2: 4.41309	Sterimol/B3: 6.31973
Sterimol/B4: 7.81835	Sterimol/L: 16.6086

Surface and Volume Properties
Accessible surface: 651.883	Positive charged surface: 462.985	Negative charged surface: 188.897	Volume: 356.375
Hydrophobic surface: 490.913	Hydrophilic surface: 160.97

Pharmacophoric Properties
Hydrogen bond donors: 2	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.