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MMsINC code: MMs03309075

Type: Neutral
Formula: C₁₁H₁₂Cl₃NO₂

SMILES:

Clc1cc(Cl)ccc1OCC(=O)NCCCCl

InChI:

InChI=1/C11H12Cl3NO2/c12-4-1-5-15-11(16)7-17-10-3-2-8(13)6-9(10)14/h2-3,6H,1,4-5,7H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.068 kcal/mol

Physical Properties
Molecular Weight: 296.581 g/mol	logS: -4.04346	SlogP: 3.1173	Reactive groups: 1

Topological Properties
Globularity: 0.0130529	Sterimol/B1: 2.37444	Sterimol/B2: 2.37657	Sterimol/B3: 2.5459
Sterimol/B4: 6.47218	Sterimol/L: 18.2095

Surface and Volume Properties
Accessible surface: 515.996	Positive charged surface: 232.74	Negative charged surface: 283.256	Volume: 247.625
Hydrophobic surface: 389.429	Hydrophilic surface: 126.567

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.