MMsINC Database Search


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

MMsINC code: MMs01113793

Type: Neutral
Formula: C₁₇H₁₆Cl₂N₂O₃

SMILES:

Clc1cc(cc(Cl)c1OCCOc1ccccc1)\C=N\NC(=O)C

InChI:

InChI=1/C17H16Cl2N2O3/c1-12(22)21-20-11-13-9-15(18)17(16(19)10-13)24-8-7-23-14-5-3-2-4-6-14/h2-6,9-11H,7-8H2,1H3,(H,21,22)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1997 kcal/mol

Physical Properties
Molecular Weight: 367.232 g/mol	logS: -5.14129	SlogP: 3.9212	Reactive groups: 0

Topological Properties
Globularity: 0.0122456	Sterimol/B1: 2.67739	Sterimol/B2: 3.39097	Sterimol/B3: 4.2289
Sterimol/B4: 4.98205	Sterimol/L: 21.4984

Surface and Volume Properties
Accessible surface: 627.374	Positive charged surface: 331.456	Negative charged surface: 295.917	Volume: 324.375
Hydrophobic surface: 532.605	Hydrophilic surface: 94.769

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.