MMsINC Database Search


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MMsINC code: MMs02577318

Type: Neutral
Formula: C₂₂H₂₀ClNO₃

SMILES:

Clc1ccc(NC(=O)c2ccc(OCCCOc3ccccc3)cc2)cc1

InChI:

InChI=1/C22H20ClNO3/c23-18-9-11-19(12-10-18)24-22(25)17-7-13-21(14-8-17)27-16-4-15-26-20-5-2-1-3-6-20/h1-3,5-14H,4,15-16H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.16 kcal/mol

Physical Properties
Molecular Weight: 381.859 g/mol	logS: -6.18603	SlogP: 5.4402	Reactive groups: 0

Topological Properties
Globularity: 0.00639306	Sterimol/B1: 2.54515	Sterimol/B2: 2.78468	Sterimol/B3: 2.94697
Sterimol/B4: 7.22732	Sterimol/L: 24.1687

Surface and Volume Properties
Accessible surface: 696.539	Positive charged surface: 367.946	Negative charged surface: 328.594	Volume: 363
Hydrophobic surface: 645.834	Hydrophilic surface: 50.705

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.