MMsINC Database Search


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MMsINC code: MMs02556772

Type: Neutral
Formula: C₂₂H₁₈ClFN₂O₄

SMILES:

Clc1cc(NC(=O)c2ccc(OCC(=O)Nc3ccccc3F)cc2)ccc1OC

InChI:

InChI=1/C22H18ClFN2O4/c1-29-20-11-8-15(12-17(20)23)25-22(28)14-6-9-16(10-7-14)30-13-21(27)26-19-5-3-2-4-18(19)24/h2-12H,13H2,1H3,(H,25,28)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.123 kcal/mol

Physical Properties
Molecular Weight: 428.847 g/mol	logS: -6.48133	SlogP: 4.7575	Reactive groups: 0

Topological Properties
Globularity: 0.00930662	Sterimol/B1: 2.5517	Sterimol/B2: 2.99018	Sterimol/B3: 4.05199
Sterimol/B4: 6.03825	Sterimol/L: 24.6749

Surface and Volume Properties
Accessible surface: 701.734	Positive charged surface: 382.529	Negative charged surface: 319.206	Volume: 376.75
Hydrophobic surface: 609.127	Hydrophilic surface: 92.607

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.