MMsINC Database Search


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MMsINC code: MMs03294415

Type: Neutral
Formula: C₁₇H₂₃Cl₃O₃

SMILES:

Clc1cc(Cl)c(Cl)cc1OC(C(OCC(CCCC)CC)=O)C

InChI:

InChI=1/C17H23Cl3O3/c1-4-6-7-12(5-2)10-22-17(21)11(3)23-16-9-14(19)13(18)8-15(16)20/h8-9,11-12H,4-7,10H2,1-3H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.696 kcal/mol

Physical Properties
Molecular Weight: 381.727 g/mol	logS: -7.16514	SlogP: 6.1737	Reactive groups: 0

Topological Properties
Globularity: 0.0553625	Sterimol/B1: 2.13472	Sterimol/B2: 4.19418	Sterimol/B3: 4.89652
Sterimol/B4: 8.76313	Sterimol/L: 18.6388

Surface and Volume Properties
Accessible surface: 654.611	Positive charged surface: 336.786	Negative charged surface: 317.825	Volume: 347.875
Hydrophobic surface: 554.363	Hydrophilic surface: 100.248

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.