MMsINC Database Search


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

MMsINC code: MMs00616815

Type: Neutral
Formula: C₁₇H₁₃Cl₂NO

SMILES:

Clc1cc(ccc1OCC)\C=C(/C#N)\c1ccc(Cl)cc1

InChI:

InChI=1/C17H13Cl2NO/c1-2-21-17-8-3-12(10-16(17)19)9-14(11-20)13-4-6-15(18)7-5-13/h3-10H,2H2,1H3/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6966 kcal/mol

Physical Properties
Molecular Weight: 318.203 g/mol	logS: -5.86529	SlogP: 5.45628	Reactive groups: 0

Topological Properties
Globularity: 0.0225268	Sterimol/B1: 2.75012	Sterimol/B2: 3.78502	Sterimol/B3: 3.83548
Sterimol/B4: 5.05217	Sterimol/L: 18.7964

Surface and Volume Properties
Accessible surface: 565.081	Positive charged surface: 261.015	Negative charged surface: 304.067	Volume: 291.375
Hydrophobic surface: 488.011	Hydrophilic surface: 77.07

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.