MMsINC Database Search


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MMsINC code: MMs00257242

Type: Neutral
Formula: C₁₈H₂₀ClNO₂

SMILES:

Clc1cc(ccc1)C(=O)Nc1ccc(OCCCCC)cc1

InChI:

InChI=1/C18H20ClNO2/c1-2-3-4-12-22-17-10-8-16(9-11-17)20-18(21)14-6-5-7-15(19)13-14/h5-11,13H,2-4,12H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8303 kcal/mol

Physical Properties
Molecular Weight: 317.816 g/mol	logS: -5.69896	SlogP: 5.1613	Reactive groups: 0

Topological Properties
Globularity: 0.0129963	Sterimol/B1: 2.93706	Sterimol/B2: 2.94946	Sterimol/B3: 3.03084
Sterimol/B4: 6.25776	Sterimol/L: 20.7777

Surface and Volume Properties
Accessible surface: 609.394	Positive charged surface: 347.144	Negative charged surface: 262.25	Volume: 310.125
Hydrophobic surface: 541.446	Hydrophilic surface: 67.948

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.