MMsINC Database Search


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MMsINC code: MMs00789493

Type: Neutral
Formula: C₂₀H₂₂ClNO₂

SMILES:

Clc1ccccc1COc1cc(ccc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C20H22ClNO2/c21-19-12-5-4-7-16(19)14-24-18-11-6-8-15(13-18)20(23)22-17-9-2-1-3-10-17/h4-8,11-13,17H,1-3,9-10,14H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1319 kcal/mol

Physical Properties
Molecular Weight: 343.854 g/mol	logS: -5.55472	SlogP: 5.2479	Reactive groups: 0

Topological Properties
Globularity: 0.0209601	Sterimol/B1: 2.54623	Sterimol/B2: 3.03263	Sterimol/B3: 3.59162
Sterimol/B4: 7.50724	Sterimol/L: 19.7799

Surface and Volume Properties
Accessible surface: 625.208	Positive charged surface: 364.494	Negative charged surface: 260.714	Volume: 334.875
Hydrophobic surface: 584.519	Hydrophilic surface: 40.689

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.