MMsINC Database Search


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MMsINC code: MMs03400492

Type: Neutral
Formula: C₁₅H₁₉Cl₃O₄

SMILES:

Clc1cc(Cl)c(Cl)cc1OCCC(OCCOCCCC)=O

InChI:

InChI=1/C15H19Cl3O4/c1-2-3-5-20-7-8-22-15(19)4-6-21-14-10-12(17)11(16)9-13(14)18/h9-10H,2-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3023 kcal/mol

Physical Properties
Molecular Weight: 369.672 g/mol	logS: -5.11506	SlogP: 4.7756	Reactive groups: 1

Topological Properties
Globularity: 0.0259963	Sterimol/B1: 2.96125	Sterimol/B2: 3.22182	Sterimol/B3: 4.33744
Sterimol/B4: 6.81766	Sterimol/L: 21.2791

Surface and Volume Properties
Accessible surface: 660.235	Positive charged surface: 368.447	Negative charged surface: 291.788	Volume: 322
Hydrophobic surface: 593.039	Hydrophilic surface: 67.196

Pharmacophoric Properties
Hydrogen bond donors: 0	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.