MMsINC Database Search


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MMsINC code: MMs00538158

Type: Neutral
Formula: C₂₁H₂₆ClNO₃

SMILES:

Clc1ccc(OCCNC(=O)c2ccccc2OCCCCCC)cc1

InChI:

InChI=1/C21H26ClNO3/c1-2-3-4-7-15-26-20-9-6-5-8-19(20)21(24)23-14-16-25-18-12-10-17(22)11-13-18/h5-6,8-13H,2-4,7,14-16H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9414 kcal/mol

Physical Properties
Molecular Weight: 375.896 g/mol	logS: -6.23504	SlogP: 5.1079	Reactive groups: 0

Topological Properties
Globularity: 0.0260675	Sterimol/B1: 2.09903	Sterimol/B2: 3.43367	Sterimol/B3: 3.68491
Sterimol/B4: 8.71561	Sterimol/L: 23.9354

Surface and Volume Properties
Accessible surface: 720.494	Positive charged surface: 455.972	Negative charged surface: 264.522	Volume: 372
Hydrophobic surface: 658.843	Hydrophilic surface: 61.651

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: 0

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Ions/Tautomers related molecules: no related molecules available.