MMsINC Database Search


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MMsINC code: MMs02310446

Type: Neutral
Formula: C₁₃H₁₃Cl₃O₅

SMILES:

Clc1cc(Cl)c(Cl)cc1OCC(OC(=O)C)COC(=O)C

InChI:

InChI=1/C13H13Cl3O5/c1-7(17)19-5-9(21-8(2)18)6-20-13-4-11(15)10(14)3-12(13)16/h3-4,9H,5-6H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8073 kcal/mol

Physical Properties
Molecular Weight: 355.601 g/mol	logS: -4.46919	SlogP: 3.5204	Reactive groups: 0

Topological Properties
Globularity: 0.0418335	Sterimol/B1: 3.06376	Sterimol/B2: 3.63895	Sterimol/B3: 3.67499
Sterimol/B4: 6.84916	Sterimol/L: 17.0025

Surface and Volume Properties
Accessible surface: 573.818	Positive charged surface: 255.807	Negative charged surface: 318.01	Volume: 289
Hydrophobic surface: 502.447	Hydrophilic surface: 71.371

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.