MMsINC Database Search


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MMsINC code: MMs00648832

Type: Neutral
Formula: C₂₂H₁₈Cl₂N₂O₄

SMILES:

Clc1cc(NC(=O)c2ccc(OCC(=O)Nc3ccc(Cl)cc3)cc2)ccc1OC

InChI:

InChI=1/C22H18Cl2N2O4/c1-29-20-11-8-17(12-19(20)24)26-22(28)14-2-9-18(10-3-14)30-13-21(27)25-16-6-4-15(23)5-7-16/h2-12H,13H2,1H3,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.067 kcal/mol

Physical Properties
Molecular Weight: 445.302 g/mol	logS: -6.92064	SlogP: 5.2718	Reactive groups: 0

Topological Properties
Globularity: 0.0111327	Sterimol/B1: 2.57401	Sterimol/B2: 2.63714	Sterimol/B3: 4.07656
Sterimol/B4: 6.02383	Sterimol/L: 25.8817

Surface and Volume Properties
Accessible surface: 726.485	Positive charged surface: 373.677	Negative charged surface: 352.807	Volume: 389.125
Hydrophobic surface: 630.046	Hydrophilic surface: 96.439

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.