MMsINC Database Search


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MMsINC code: MMs00648386

Type: Neutral
Formula: C₂₂H₁₉ClN₂O₄

SMILES:

Clc1cc(NC(=O)c2ccc(OCC(=O)Nc3ccccc3)cc2)ccc1OC

InChI:

InChI=1/C22H19ClN2O4/c1-28-20-12-9-17(13-19(20)23)25-22(27)15-7-10-18(11-8-15)29-14-21(26)24-16-5-3-2-4-6-16/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)=131.446 kcal/mol

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

Topological Properties
Globularity: 0.0112013	Sterimol/B1: 2.56511	Sterimol/B2: 2.64294	Sterimol/B3: 4.07518
Sterimol/B4: 6.02912	Sterimol/L: 24.673

Surface and Volume Properties
Accessible surface: 703.372	Positive charged surface: 399.155	Negative charged surface: 304.217	Volume: 375
Hydrophobic surface: 607.004	Hydrophilic surface: 96.368

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.