MMsINC Database Search


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MMsINC code: MMs03292755

Type: Neutral
Formula: C₁₇H₂₃Cl₃O₃

SMILES:

Clc1cc(Cl)c(Cl)cc1OC(C(OC(CCCCCC)C)=O)C

InChI:

InChI=1/C17H23Cl3O3/c1-4-5-6-7-8-11(2)22-17(21)12(3)23-16-10-14(19)13(18)9-15(16)20/h9-12H,4-8H2,1-3H3/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9176 kcal/mol

Physical Properties
Molecular Weight: 381.727 g/mol	logS: -7.29058	SlogP: 6.3162	Reactive groups: 0

Topological Properties
Globularity: 0.0715808	Sterimol/B1: 2.81568	Sterimol/B2: 4.51848	Sterimol/B3: 4.68018
Sterimol/B4: 9.29381	Sterimol/L: 17.206

Surface and Volume Properties
Accessible surface: 674.082	Positive charged surface: 355.386	Negative charged surface: 318.695	Volume: 348.5
Hydrophobic surface: 585.498	Hydrophilic surface: 88.584

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.