MMsINC Database Search


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

MMsINC code: MMs00627369

Type: Neutral
Formula: C₁₉H₂₂ClNO₂

SMILES:

Clc1cc(OC(C(=O)Nc2ccccc2C(C)(C)C)C)ccc1

InChI:

InChI=1/C19H22ClNO2/c1-13(23-15-9-7-8-14(20)12-15)18(22)21-17-11-6-5-10-16(17)19(2,3)4/h5-13H,1-4H3,(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.833 kcal/mol

Physical Properties
Molecular Weight: 331.843 g/mol	logS: -6.19932	SlogP: 5.0435	Reactive groups: 0

Topological Properties
Globularity: 0.0614945	Sterimol/B1: 2.46879	Sterimol/B2: 3.17305	Sterimol/B3: 5.04931
Sterimol/B4: 6.84506	Sterimol/L: 16.6192

Surface and Volume Properties
Accessible surface: 581.357	Positive charged surface: 304.496	Negative charged surface: 276.861	Volume: 324.625
Hydrophobic surface: 493.556	Hydrophilic surface: 87.801

Pharmacophoric Properties
Hydrogen bond donors: 1	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.