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MMsINC code: MMs00928789

Type: Neutral
Formula: C₂₁H₂₀ClNO₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5593 kcal/mol

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

Topological Properties
Globularity: 0.138689	Sterimol/B1: 1.969	Sterimol/B2: 3.03795	Sterimol/B3: 4.73341
Sterimol/B4: 10.1892	Sterimol/L: 16.4444

Surface and Volume Properties
Accessible surface: 592.479	Positive charged surface: 309.809	Negative charged surface: 282.67	Volume: 340.75
Hydrophobic surface: 489.549	Hydrophilic surface: 102.93

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

MMs00928790
CHEMDIV-ZINC04140618