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MMsINC code: MMs03614975

Type: Neutral
Formula: C₂₂H₂₂ClNO₃

SMILES:

Clc1ccc(cc1)-c1n(CCOc2cc(ccc2)C)c(cc1)CCC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8742 kcal/mol

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

Topological Properties
Globularity: 0.0903329	Sterimol/B1: 2.82722	Sterimol/B2: 5.0611	Sterimol/B3: 6.46351
Sterimol/B4: 9.23272	Sterimol/L: 15.1615

Surface and Volume Properties
Accessible surface: 667.89	Positive charged surface: 345.763	Negative charged surface: 322.127	Volume: 367.375
Hydrophobic surface: 554.34	Hydrophilic surface: 113.55

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

MMs03614976
PUBCHEM-ZINC06207235