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MMsINC code: MMs03076831

Type: Neutral
Formula: C₂₃H₂₂ClNO₂

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7607 kcal/mol

Physical Properties
Molecular Weight: 379.887 g/mol	logS: -6.43505	SlogP: 5.95124	Reactive groups: 0

Topological Properties
Globularity: 0.164502	Sterimol/B1: 2.67521	Sterimol/B2: 4.55902	Sterimol/B3: 6.46858
Sterimol/B4: 7.13519	Sterimol/L: 15.7246

Surface and Volume Properties
Accessible surface: 636.597	Positive charged surface: 374.263	Negative charged surface: 262.334	Volume: 368.875
Hydrophobic surface: 512.144	Hydrophilic surface: 124.453

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

MMs03076832
PUBCHEM-ZINC03805769