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MMsINC code: MMs00373820

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₆

SMILES:

Clc1ccccc1C(=O)Nc1cc(OC)c(NC(=O)\C=C\C(O)=O)cc1OC

InChI:

InChI=1/C19H17ClN2O6/c1-27-15-10-14(22-19(26)11-5-3-4-6-12(11)20)16(28-2)9-13(15)21-17(23)7-8-18(24)25/h3-10H,1-2H3,(H,21,23)(H,22,26)(H,24,25)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.635 kcal/mol

Physical Properties
Molecular Weight: 404.806 g/mol	logS: -4.89367	SlogP: 3.1888	Reactive groups: 0

Topological Properties
Globularity: 0.0213669	Sterimol/B1: 2.36188	Sterimol/B2: 2.47953	Sterimol/B3: 3.81242
Sterimol/B4: 9.72123	Sterimol/L: 20.7361

Surface and Volume Properties
Accessible surface: 654.674	Positive charged surface: 398.745	Negative charged surface: 255.929	Volume: 350.875
Hydrophobic surface: 476.954	Hydrophilic surface: 177.72

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00373821
ASINEX-ZINC04817581