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MMsINC code: MMs01328491

Type: Neutral
Formula: C₂₂H₂₂ClNO₄

SMILES:

Clc1ccc(OC=2C(=O)c3c(OC=2C)c(CN2CCCCC2)c(O)cc3)cc1

InChI:

InChI=1/C22H22ClNO4/c1-14-21(28-16-7-5-15(23)6-8-16)20(26)17-9-10-19(25)18(22(17)27-14)13-24-11-3-2-4-12-24/h5-10,25H,2-4,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8789 kcal/mol

Physical Properties
Molecular Weight: 399.874 g/mol	logS: -5.60463	SlogP: 5.1835	Reactive groups: 1

Topological Properties
Globularity: 0.144979	Sterimol/B1: 2.28272	Sterimol/B2: 4.18073	Sterimol/B3: 6.52919
Sterimol/B4: 7.0675	Sterimol/L: 16.0122

Surface and Volume Properties
Accessible surface: 647.102	Positive charged surface: 391.198	Negative charged surface: 255.904	Volume: 368.75
Hydrophobic surface: 574.084	Hydrophilic surface: 73.018

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01328492
ENAMINE-ZINC03247125