MMsINC Database Search


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MMsINC code: MMs00537056

Type: Neutral
Formula: C₂₂H₁₃Cl₂NO₂

SMILES:

Clc1cc(ccc1Cl)\C=N\c1ccc(cc1)C1=Cc2c(OC1=O)cccc2

InChI:

InChI=1/C22H13Cl2NO2/c23-19-10-5-14(11-20(19)24)13-25-17-8-6-15(7-9-17)18-12-16-3-1-2-4-21(16)27-22(18)26/h1-13H/b25-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.952 kcal/mol

Physical Properties
Molecular Weight: 394.257 g/mol	logS: -7.94181	SlogP: 6.2036	Reactive groups: 0

Topological Properties
Globularity: 0.0385382	Sterimol/B1: 2.25432	Sterimol/B2: 3.58428	Sterimol/B3: 4.90585
Sterimol/B4: 5.1061	Sterimol/L: 21.8385

Surface and Volume Properties
Accessible surface: 656.008	Positive charged surface: 286.766	Negative charged surface: 369.243	Volume: 350.25
Hydrophobic surface: 585.064	Hydrophilic surface: 70.944

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.