MMsINC Database Search


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MMsINC code: MMs01372565

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO

SMILES:

Clc1cc(ccc1Cl)CC(=O)N1CCc2c(C1)cccc2

InChI:

InChI=1/C17H15Cl2NO/c18-15-6-5-12(9-16(15)19)10-17(21)20-8-7-13-3-1-2-4-14(13)11-20/h1-6,9H,7-8,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5708 kcal/mol

Physical Properties
Molecular Weight: 320.219 g/mol	logS: -4.90684	SlogP: 4.38714	Reactive groups: 0

Topological Properties
Globularity: 0.106478	Sterimol/B1: 3.53896	Sterimol/B2: 4.38559	Sterimol/B3: 4.53528
Sterimol/B4: 4.8394	Sterimol/L: 16.8384

Surface and Volume Properties
Accessible surface: 544.314	Positive charged surface: 271.848	Negative charged surface: 272.467	Volume: 291
Hydrophobic surface: 516.999	Hydrophilic surface: 27.315

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.