MMsINC Database Search


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MMsINC code: MMs01455521

Type: Neutral
Formula: C₁₉H₂₂ClNO₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.531 kcal/mol

Physical Properties
Molecular Weight: 331.843 g/mol	logS: -5.14154	SlogP: 5.1038	Reactive groups: 0

Topological Properties
Globularity: 0.14238	Sterimol/B1: 2.10203	Sterimol/B2: 4.93249	Sterimol/B3: 6.35915
Sterimol/B4: 7.60357	Sterimol/L: 15.2101

Surface and Volume Properties
Accessible surface: 614.984	Positive charged surface: 355.451	Negative charged surface: 259.534	Volume: 328.625
Hydrophobic surface: 554.697	Hydrophilic surface: 60.287

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.