MMsINC Database Search


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MMsINC code: MMs00869790

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO₂

SMILES:

Clc1ccc(Cl)cc1NC(=O)c1ccc(OCCCC)cc1

InChI:

InChI=1/C17H17Cl2NO2/c1-2-3-10-22-14-7-4-12(5-8-14)17(21)20-16-11-13(18)6-9-15(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)=74.8007 kcal/mol

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

Topological Properties
Globularity: 0.012119	Sterimol/B1: 2.8695	Sterimol/B2: 2.95891	Sterimol/B3: 4.31829
Sterimol/B4: 5.37324	Sterimol/L: 19.4577

Surface and Volume Properties
Accessible surface: 596.598	Positive charged surface: 300.132	Negative charged surface: 296.466	Volume: 309.125
Hydrophobic surface: 534.846	Hydrophilic surface: 61.752

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.