MMsINC Database Search


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MMsINC code: MMs02576803

Type: Neutral
Formula: C₂₂H₂₀ClNO₃

SMILES:

Clc1cc(C)c(NC(=O)c2ccc(OCCOc3ccccc3)cc2)cc1

InChI:

InChI=1/C22H20ClNO3/c1-16-15-18(23)9-12-21(16)24-22(25)17-7-10-20(11-8-17)27-14-13-26-19-5-3-2-4-6-19/h2-12,15H,13-14H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.05 kcal/mol

Physical Properties
Molecular Weight: 381.859 g/mol	logS: -6.14473	SlogP: 5.35852	Reactive groups: 0

Topological Properties
Globularity: 0.0269657	Sterimol/B1: 2.10416	Sterimol/B2: 3.35169	Sterimol/B3: 3.94418
Sterimol/B4: 6.81625	Sterimol/L: 23.5294

Surface and Volume Properties
Accessible surface: 677.166	Positive charged surface: 365.215	Negative charged surface: 311.951	Volume: 363.75
Hydrophobic surface: 637.917	Hydrophilic surface: 39.249

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.