MMsINC Database Search


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

MMsINC code: MMs01449958

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₆

SMILES:

Clc1cc(C(OCC(=O)Nc2ccc(OC)cc2OC)=O)c(OC)cc1N

InChI:

InChI=1/C18H19ClN2O6/c1-24-10-4-5-14(16(6-10)26-3)21-17(22)9-27-18(23)11-7-12(19)13(20)8-15(11)25-2/h4-8H,9,20H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.949 kcal/mol

Physical Properties
Molecular Weight: 394.811 g/mol	logS: -4.36935	SlogP: 2.7435	Reactive groups: 0

Topological Properties
Globularity: 0.0138892	Sterimol/B1: 2.50426	Sterimol/B2: 2.91331	Sterimol/B3: 3.54813
Sterimol/B4: 8.60667	Sterimol/L: 18.7073

Surface and Volume Properties
Accessible surface: 665.012	Positive charged surface: 471.467	Negative charged surface: 193.545	Volume: 346.875
Hydrophobic surface: 516.063	Hydrophilic surface: 148.949

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.