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MMsINC code: MMs00910476

Type: Ionized
Formula: C₂₂H₂₁ClNO₂-

SMILES:

Clc1ccc(cc1)-c1n(c(cc1)CCC(=O)[O-])-c1ccc(cc1)C(C)C

InChI:

InChI=1/C22H22ClNO2/c1-15(2)16-5-9-19(10-6-16)24-20(12-14-22(25)26)11-13-21(24)17-3-7-18(23)8-4-17/h3-11,13,15H,12,14H2,1-2H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5396 kcal/mol

Physical Properties
Molecular Weight: 366.868 g/mol	logS: -6.50596	SlogP: 4.60357	Reactive groups: 0

Topological Properties
Globularity: 0.138869	Sterimol/B1: 2.67404	Sterimol/B2: 4.49059	Sterimol/B3: 5.06598
Sterimol/B4: 9.68896	Sterimol/L: 13.4212

Surface and Volume Properties
Accessible surface: 640.692	Positive charged surface: 345.288	Negative charged surface: 295.404	Volume: 363.25
Hydrophobic surface: 502.335	Hydrophilic surface: 138.357

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00910475
CHEMDIV-ZINC03296196