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MMsINC code: MMs03855415

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₃

SMILES:

Clc1ccc(cc1)CC(=O)Nc1cc(ccc1)-c1oc2c(n1)cc(OC)cc2

InChI:

InChI=1/C22H17ClN2O3/c1-27-18-9-10-20-19(13-18)25-22(28-20)15-3-2-4-17(12-15)24-21(26)11-14-5-7-16(23)8-6-14/h2-10,12-13H,11H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5858 kcal/mol

Physical Properties
Molecular Weight: 392.842 g/mol	logS: -7.51668	SlogP: 5.33797	Reactive groups: 0

Topological Properties
Globularity: 0.0341064	Sterimol/B1: 3.57412	Sterimol/B2: 3.79056	Sterimol/B3: 5.25845
Sterimol/B4: 9.20028	Sterimol/L: 17.6992

Surface and Volume Properties
Accessible surface: 675.084	Positive charged surface: 391.81	Negative charged surface: 283.274	Volume: 358.625
Hydrophobic surface: 587.227	Hydrophilic surface: 87.857

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.