MMsINC Database Search


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

MMsINC code: MMs00626862

Type: Neutral
Formula: C₂₀H₁₉ClO₃

SMILES:

Clc1cc(cc(OCC)c1OCc1cc2c(cc1)cccc2)CO

InChI:

InChI=1/C20H19ClO3/c1-2-23-19-11-15(12-22)10-18(21)20(19)24-13-14-7-8-16-5-3-4-6-17(16)9-14/h3-11,22H,2,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8302 kcal/mol

Physical Properties
Molecular Weight: 342.822 g/mol	logS: -5.96394	SlogP: 5.496	Reactive groups: 0

Topological Properties
Globularity: 0.0195259	Sterimol/B1: 2.25062	Sterimol/B2: 2.8083	Sterimol/B3: 3.11766
Sterimol/B4: 9.36528	Sterimol/L: 17.8764

Surface and Volume Properties
Accessible surface: 606.34	Positive charged surface: 348.093	Negative charged surface: 246.346	Volume: 327.5
Hydrophobic surface: 506.922	Hydrophilic surface: 99.418

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.