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MMsINC code: MMs00792318

Type: Neutral
Formula: C₂₂H₂₂ClNO₅

SMILES:

Clc1ccc(cc1)C1N(CCOC)C(=O)C(O)=C1C(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C22H22ClNO5/c1-3-29-17-10-6-15(7-11-17)20(25)18-19(14-4-8-16(23)9-5-14)24(12-13-28-2)22(27)21(18)26/h4-11,19,26H,3,12-13H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6894 kcal/mol

Physical Properties
Molecular Weight: 415.873 g/mol	logS: -5.11712	SlogP: 4.0589	Reactive groups: 1

Topological Properties
Globularity: 0.212965	Sterimol/B1: 4.64857	Sterimol/B2: 5.63896	Sterimol/B3: 6.62627
Sterimol/B4: 6.66934	Sterimol/L: 15.7881

Surface and Volume Properties
Accessible surface: 681.304	Positive charged surface: 408.575	Negative charged surface: 272.729	Volume: 384.375
Hydrophobic surface: 543.33	Hydrophilic surface: 137.974

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Ions/Tautomers related molecules

MMs00792319
CHEMBRIDGE-ZINC04820160