MMsINC Database Search


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MMsINC code: MMs02741733

Type: Neutral
Formula: C₁₄H₉Cl₅O₂

SMILES:

Clc1ccc(C(C(Cl)(Cl)Cl)c2ccc(Cl)cc2)c(O)c1O

InChI:

InChI=1/C14H9Cl5O2/c15-8-3-1-7(2-4-8)11(14(17,18)19)9-5-6-10(16)13(21)12(9)20/h1-6,11,20-21H/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.283 kcal/mol

Physical Properties
Molecular Weight: 386.489 g/mol	logS: -6.21481	SlogP: 6.3266	Reactive groups: 0

Topological Properties
Globularity: 0.257016	Sterimol/B1: 3.79473	Sterimol/B2: 4.31926	Sterimol/B3: 4.41284
Sterimol/B4: 4.99992	Sterimol/L: 13.808

Surface and Volume Properties
Accessible surface: 517.912	Positive charged surface: 153.187	Negative charged surface: 364.726	Volume: 289.75
Hydrophobic surface: 305.817	Hydrophilic surface: 212.095

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.