MMsINC Database Search


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MMsINC code: MMs01726413

Type: Neutral
Formula: C₈H₁₁Cl₃O₆

SMILES:

ClC(Cl)(Cl)C1OC2C(OC(C(O)CO)C2O)O1

InChI:

InChI=1/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2-,3-,4+,5+,6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.908 kcal/mol

Physical Properties
Molecular Weight: 309.529 g/mol	logS: -1.87774	SlogP: -0.043	Reactive groups: 0

Topological Properties
Globularity: 0.109206	Sterimol/B1: 3.20357	Sterimol/B2: 3.24637	Sterimol/B3: 3.81706
Sterimol/B4: 5.36037	Sterimol/L: 13.9556

Surface and Volume Properties
Accessible surface: 447.952	Positive charged surface: 215.52	Negative charged surface: 232.432	Volume: 221.25
Hydrophobic surface: 117.346	Hydrophilic surface: 330.606

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.