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MMsINC code: MMs00928791

Type: Neutral
Formula: C₂₁H₂₀ClNO₂

SMILES:

Clc1ccc(cc1)-c1n(c(cc1)CCC(O)=O)-c1cc(cc(c1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8902 kcal/mol

Physical Properties
Molecular Weight: 353.849 g/mol	logS: -5.68899	SlogP: 5.43171	Reactive groups: 0

Topological Properties
Globularity: 0.226365	Sterimol/B1: 2.12694	Sterimol/B2: 2.39014	Sterimol/B3: 6.85034
Sterimol/B4: 8.92219	Sterimol/L: 16.3853

Surface and Volume Properties
Accessible surface: 611.605	Positive charged surface: 327.887	Negative charged surface: 283.719	Volume: 344.25
Hydrophobic surface: 505.25	Hydrophilic surface: 106.355

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

MMs00928792
CHEMDIV-ZINC04140619