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MMsINC code: MMs01039489

Type: Neutral
Formula: C₂₂H₂₂ClNO₃

SMILES:

Clc1ccccc1OCCn1c(ccc1CCC(O)=O)-c1ccc(cc1)C

InChI:

InChI=1/C22H22ClNO3/c1-16-6-8-17(9-7-16)20-12-10-18(11-13-22(25)26)24(20)14-15-27-21-5-3-2-4-19(21)23/h2-10,12H,11,13-15H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5782 kcal/mol

Physical Properties
Molecular Weight: 383.875 g/mol	logS: -5.23593	SlogP: 5.47949	Reactive groups: 0

Topological Properties
Globularity: 0.131535	Sterimol/B1: 4.1181	Sterimol/B2: 4.78117	Sterimol/B3: 4.93707
Sterimol/B4: 8.80755	Sterimol/L: 16.1544

Surface and Volume Properties
Accessible surface: 670.96	Positive charged surface: 356.885	Negative charged surface: 314.075	Volume: 369.5
Hydrophobic surface: 563.849	Hydrophilic surface: 107.111

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01039490
CHEMDIV-ZINC06811724