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MMsINC code: MMs02915342

Type: Neutral
Formula: C₁₅H₁₃Cl₃N₂O₂

SMILES:

Clc1cc(Cl)ccc1OCCCC(=O)Nc1ncccc1Cl

InChI:

InChI=1/C15H13Cl3N2O2/c16-10-5-6-13(12(18)9-10)22-8-2-4-14(21)20-15-11(17)3-1-7-19-15/h1,3,5-7,9H,2,4,8H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6356 kcal/mol

Physical Properties
Molecular Weight: 359.64 g/mol	logS: -4.77137	SlogP: 4.8395	Reactive groups: 0

Topological Properties
Globularity: 0.00594093	Sterimol/B1: 2.37462	Sterimol/B2: 2.37752	Sterimol/B3: 4.3069
Sterimol/B4: 5.73247	Sterimol/L: 19.7666

Surface and Volume Properties
Accessible surface: 598.679	Positive charged surface: 285.961	Negative charged surface: 312.718	Volume: 302.875
Hydrophobic surface: 544.232	Hydrophilic surface: 54.447

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.