MMsINC Database Search


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MMsINC code: MMs00870543

Type: Neutral
Formula: C₂₂H₂₀ClNO₃

SMILES:

Clc1cc2c(NC(OC2c2ccccc2)c2ccc(OC)cc2OC)cc1

InChI:

InChI=1/C22H20ClNO3/c1-25-16-9-10-17(20(13-16)26-2)22-24-19-11-8-15(23)12-18(19)21(27-22)14-6-4-3-5-7-14/h3-13,21-22,24H,1-2H3/t21-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9151 kcal/mol

Physical Properties
Molecular Weight: 381.859 g/mol	logS: -5.69796	SlogP: 5.7785	Reactive groups: 0

Topological Properties
Globularity: 0.155805	Sterimol/B1: 3.35185	Sterimol/B2: 5.54784	Sterimol/B3: 5.56419
Sterimol/B4: 6.05365	Sterimol/L: 16.6443

Surface and Volume Properties
Accessible surface: 650.352	Positive charged surface: 398.367	Negative charged surface: 251.985	Volume: 358.875
Hydrophobic surface: 624.99	Hydrophilic surface: 25.362

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.