MMsINC Database Search


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MMsINC code: MMs01276053

Type: Neutral
Formula: C₁₉H₂₂ClNO₂

SMILES:

Clc1ccc(cc1)COc1ccccc1C(=O)NC(CC)(C)C

InChI:

InChI=1/C19H22ClNO2/c1-4-19(2,3)21-18(22)16-7-5-6-8-17(16)23-13-14-9-11-15(20)12-10-14/h5-12H,4,13H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3391 kcal/mol

Physical Properties
Molecular Weight: 331.843 g/mol	logS: -5.26698	SlogP: 5.1038	Reactive groups: 0

Topological Properties
Globularity: 0.0843548	Sterimol/B1: 3.61837	Sterimol/B2: 3.62991	Sterimol/B3: 4.68291
Sterimol/B4: 8.66111	Sterimol/L: 15.6368

Surface and Volume Properties
Accessible surface: 610.653	Positive charged surface: 339.573	Negative charged surface: 271.079	Volume: 327.75
Hydrophobic surface: 535.639	Hydrophilic surface: 75.014

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.