MMsINC Database Search


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

MMsINC code: MMs00200936

Type: Neutral
Formula: C₁₈H₁₃Cl₃N₂O₂

SMILES:

Clc1cc(Cl)ccc1C(NC(=O)C)c1cc(Cl)c2c(nccc2)c1O

InChI:

InChI=1/C18H13Cl3N2O2/c1-9(24)23-16(12-5-4-10(19)7-14(12)20)13-8-15(21)11-3-2-6-22-17(11)18(13)25/h2-8,16,25H,1H3,(H,23,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1479 kcal/mol

Physical Properties
Molecular Weight: 395.673 g/mol	logS: -5.73573	SlogP: 5.2216	Reactive groups: 0

Topological Properties
Globularity: 0.17733	Sterimol/B1: 2.37557	Sterimol/B2: 4.36662	Sterimol/B3: 4.71428
Sterimol/B4: 10.6469	Sterimol/L: 13.8389

Surface and Volume Properties
Accessible surface: 583.562	Positive charged surface: 249.618	Negative charged surface: 329.785	Volume: 328.5
Hydrophobic surface: 491.007	Hydrophilic surface: 92.555

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.