MMsINC Database Search


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MMsINC code: MMs01685494

Type: Neutral
Formula: C₂₂H₁₅ClN₂O₄

SMILES:

Clc1nc2c(cc1COC(=O)c1ccc(NC(=O)c3occc3)cc1)cccc2

InChI:

InChI=1/C22H15ClN2O4/c23-20-16(12-15-4-1-2-5-18(15)25-20)13-29-22(27)14-7-9-17(10-8-14)24-21(26)19-6-3-11-28-19/h1-12H,13H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9747 kcal/mol

Physical Properties
Molecular Weight: 406.825 g/mol	logS: -6.89016	SlogP: 5.3569	Reactive groups: 0

Topological Properties
Globularity: 0.00619947	Sterimol/B1: 2.5603	Sterimol/B2: 2.65045	Sterimol/B3: 2.69156
Sterimol/B4: 8.64305	Sterimol/L: 21.3971

Surface and Volume Properties
Accessible surface: 674.873	Positive charged surface: 310.574	Negative charged surface: 359.108	Volume: 360.5
Hydrophobic surface: 548.352	Hydrophilic surface: 126.521

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.