MMsINC Database Search


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MMsINC code: MMs01981932

Type: Neutral
Formula: C₂₂H₁₉ClN₂O₄

SMILES:

Clc1ccc(NC(=O)c2ccc(OCC(=O)Nc3ccc(OC)cc3)cc2)cc1

InChI:

InChI=1/C22H19ClN2O4/c1-28-19-12-8-17(9-13-19)24-21(26)14-29-20-10-2-15(3-11-20)22(27)25-18-6-4-16(23)5-7-18/h2-13H,14H2,1H3,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.293 kcal/mol

Physical Properties
Molecular Weight: 410.857 g/mol	logS: -6.18635	SlogP: 4.6184	Reactive groups: 0

Topological Properties
Globularity: 0.0104488	Sterimol/B1: 2.59572	Sterimol/B2: 3.31526	Sterimol/B3: 3.43841
Sterimol/B4: 5.18679	Sterimol/L: 26.0107

Surface and Volume Properties
Accessible surface: 708.721	Positive charged surface: 394.429	Negative charged surface: 314.292	Volume: 374.25
Hydrophobic surface: 605.185	Hydrophilic surface: 103.536

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.