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MMsINC code: MMs00928793

Type: Neutral
Formula: C₂₁H₂₀ClNO₂

SMILES:

Clc1ccc(cc1)-c1n(c(cc1)CCC(O)=O)-c1ccc(cc1)CC

InChI:

InChI=1/C21H20ClNO2/c1-2-15-3-9-18(10-4-15)23-19(12-14-21(24)25)11-13-20(23)16-5-7-17(22)8-6-16/h3-11,13H,2,12,14H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2665 kcal/mol

Physical Properties
Molecular Weight: 353.849 g/mol	logS: -5.73029	SlogP: 5.37724	Reactive groups: 0

Topological Properties
Globularity: 0.108029	Sterimol/B1: 2.50416	Sterimol/B2: 3.63918	Sterimol/B3: 3.6844
Sterimol/B4: 10.1737	Sterimol/L: 15.833

Surface and Volume Properties
Accessible surface: 606.84	Positive charged surface: 327.876	Negative charged surface: 278.964	Volume: 343.875
Hydrophobic surface: 481.158	Hydrophilic surface: 125.682

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00928794
CHEMDIV-ZINC04140620