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MMsINC code: MMs03076832

Type: Ionized
Formula: C₂₃H₂₁ClNO₂-

SMILES:

Clc1ccc(cc1)-c1c(c2n(CC(C2)(C)C)c1CC(=O)[O-])-c1ccccc1

InChI:

InChI=1/C23H22ClNO2/c1-23(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(24)11-9-16)18(12-20(26)27)25(19)14-23/h3-11H,12-14H2,1-2H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9452 kcal/mol

Physical Properties
Molecular Weight: 378.879 g/mol	logS: -6.6955	SlogP: 4.61654	Reactive groups: 0

Topological Properties
Globularity: 0.135499	Sterimol/B1: 2.64113	Sterimol/B2: 4.39083	Sterimol/B3: 6.39765
Sterimol/B4: 6.57544	Sterimol/L: 15.6011

Surface and Volume Properties
Accessible surface: 616.996	Positive charged surface: 333.48	Negative charged surface: 283.516	Volume: 370.25
Hydrophobic surface: 508.191	Hydrophilic surface: 108.805

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

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Parent related molecule:

MMs03076831
PUBCHEM-ZINC03805769