MMsINC Database Search


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MMsINC code: MMs02361194

Type: Neutral
Formula: C₁₃H₁₃Cl₃O₅

SMILES:

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

InChI:

InChI=1/C13H13Cl3O5/c1-6(12(17)19-3)21-13(18)7(2)20-11-5-9(15)8(14)4-10(11)16/h4-7H,1-3H3/t6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3171 kcal/mol

Physical Properties
Molecular Weight: 355.601 g/mol	logS: -5.10889	SlogP: 3.5188	Reactive groups: 0

Topological Properties
Globularity: 0.059529	Sterimol/B1: 2.71058	Sterimol/B2: 2.91611	Sterimol/B3: 5.12557
Sterimol/B4: 6.07329	Sterimol/L: 18.1017

Surface and Volume Properties
Accessible surface: 578.927	Positive charged surface: 273.171	Negative charged surface: 305.755	Volume: 286.375
Hydrophobic surface: 469.951	Hydrophilic surface: 108.976

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.