MMsINC Database Search


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MMsINC code: MMs01726414

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.569 kcal/mol

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

Topological Properties
Globularity: 0.0958673	Sterimol/B1: 3.0609	Sterimol/B2: 3.11797	Sterimol/B3: 4.05501
Sterimol/B4: 5.36155	Sterimol/L: 13.8347

Surface and Volume Properties
Accessible surface: 452.243	Positive charged surface: 218.771	Negative charged surface: 233.472	Volume: 222.5
Hydrophobic surface: 114.396	Hydrophilic surface: 337.847

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.