MMsINC Database Search


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MMsINC code: MMs00744145

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₄

SMILES:

Clc1cc(ccc1OC)-c1oc2c(n1)cc(NC(=O)c1ccc(OC)cc1)cc2

InChI:

InChI=1/C22H17ClN2O4/c1-27-16-7-3-13(4-8-16)21(26)24-15-6-10-20-18(12-15)25-22(29-20)14-5-9-19(28-2)17(23)11-14/h3-12H,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.599 kcal/mol

Physical Properties
Molecular Weight: 408.841 g/mol	logS: -7.50559	SlogP: 5.4177	Reactive groups: 0

Topological Properties
Globularity: 0.00877266	Sterimol/B1: 2.49595	Sterimol/B2: 3.64903	Sterimol/B3: 5.32875
Sterimol/B4: 5.60853	Sterimol/L: 23.8486

Surface and Volume Properties
Accessible surface: 679.12	Positive charged surface: 406.664	Negative charged surface: 272.456	Volume: 365.5
Hydrophobic surface: 586.867	Hydrophilic surface: 92.253

Pharmacophoric Properties
Hydrogen bond donors: 1	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.