MMsINC Database Search


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MMsINC code: MMs02577116

Type: Neutral
Formula: C₂₃H₂₂ClNO₃

SMILES:

Clc1ccccc1NC(=O)c1ccc(OCCCCOc2ccccc2)cc1

InChI:

InChI=1/C23H22ClNO3/c24-21-10-4-5-11-22(21)25-23(26)18-12-14-20(15-13-18)28-17-7-6-16-27-19-8-2-1-3-9-19/h1-5,8-15H,6-7,16-17H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.762 kcal/mol

Physical Properties
Molecular Weight: 395.886 g/mol	logS: -6.3878	SlogP: 5.8303	Reactive groups: 0

Topological Properties
Globularity: 0.00591648	Sterimol/B1: 2.67051	Sterimol/B2: 3.05361	Sterimol/B3: 4.6878
Sterimol/B4: 5.41708	Sterimol/L: 24.8179

Surface and Volume Properties
Accessible surface: 721.667	Positive charged surface: 395.871	Negative charged surface: 325.796	Volume: 382
Hydrophobic surface: 675.225	Hydrophilic surface: 46.442

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.