MMsINC Database Search


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

MMsINC code: MMs02236837

Type: Neutral
Formula: C₂₁H₁₉ClO₂

SMILES:

ClCc1cc(OCc2ccccc2)ccc1OCc1ccccc1

InChI:

InChI=1/C21H19ClO2/c22-14-19-13-20(23-15-17-7-3-1-4-8-17)11-12-21(19)24-16-18-9-5-2-6-10-18/h1-13H,14-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3281 kcal/mol

Physical Properties
Molecular Weight: 338.834 g/mol	logS: -5.76028	SlogP: 6.3826	Reactive groups: 1

Topological Properties
Globularity: 0.0512572	Sterimol/B1: 3.05041	Sterimol/B2: 3.59952	Sterimol/B3: 3.65455
Sterimol/B4: 5.79724	Sterimol/L: 20.3634

Surface and Volume Properties
Accessible surface: 636.741	Positive charged surface: 341.663	Negative charged surface: 295.079	Volume: 332.125
Hydrophobic surface: 545.608	Hydrophilic surface: 91.133

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.