MMsINC Database Search


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

MMsINC code: MMs00748274

Type: Neutral
Formula: C₂₀H₁₉ClO₃

SMILES:

Clc1cc2c(OC(=O)C=C2CCC)cc1OC(C)c1ccccc1

InChI:

InChI=1/C20H19ClO3/c1-3-7-15-10-20(22)24-18-12-19(17(21)11-16(15)18)23-13(2)14-8-5-4-6-9-14/h4-6,8-13H,3,7H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1396 kcal/mol

Physical Properties
Molecular Weight: 342.822 g/mol	logS: -7.01162	SlogP: 5.678	Reactive groups: 0

Topological Properties
Globularity: 0.0462579	Sterimol/B1: 3.1099	Sterimol/B2: 3.42204	Sterimol/B3: 3.75514
Sterimol/B4: 7.85776	Sterimol/L: 17.5962

Surface and Volume Properties
Accessible surface: 594.82	Positive charged surface: 317.929	Negative charged surface: 276.892	Volume: 323.625
Hydrophobic surface: 486.453	Hydrophilic surface: 108.367

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.