MMsINC Database Search


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MMsINC code: MMs00746710

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1NC(=O)c1ccc(OCCCC)cc1

InChI:

InChI=1/C17H17Cl2NO2/c1-2-3-10-22-14-7-4-12(5-8-14)17(21)20-16-9-6-13(18)11-15(16)19/h4-9,11H,2-3,10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2107 kcal/mol

Physical Properties
Molecular Weight: 338.234 g/mol	logS: -5.91803	SlogP: 5.4246	Reactive groups: 0

Topological Properties
Globularity: 0.011718	Sterimol/B1: 2.5588	Sterimol/B2: 2.958	Sterimol/B3: 4.24032
Sterimol/B4: 5.41639	Sterimol/L: 20.6665

Surface and Volume Properties
Accessible surface: 598.534	Positive charged surface: 304.444	Negative charged surface: 294.089	Volume: 309.625
Hydrophobic surface: 535.375	Hydrophilic surface: 63.159

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.