MMsINC Database Search


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MMsINC code: MMs03539421

Type: Neutral
Formula: C₁₄H₁₁Cl₃O₃

SMILES:

ClC(Cl)(Cl)C(c1cc(O)c(O)cc1)c1ccc(O)cc1

InChI:

InChI=1/C14H11Cl3O3/c15-14(16,17)13(8-1-4-10(18)5-2-8)9-3-6-11(19)12(20)7-9/h1-7,13,18-20H/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.02 kcal/mol

Physical Properties
Molecular Weight: 333.598 g/mol	logS: -4.38428	SlogP: 4.7254	Reactive groups: 0

Topological Properties
Globularity: 0.150462	Sterimol/B1: 3.78339	Sterimol/B2: 3.84809	Sterimol/B3: 4.77386
Sterimol/B4: 5.1513	Sterimol/L: 12.7207

Surface and Volume Properties
Accessible surface: 486.968	Positive charged surface: 218.666	Negative charged surface: 268.302	Volume: 266
Hydrophobic surface: 200.234	Hydrophilic surface: 286.734

Pharmacophoric Properties
Hydrogen bond donors: 3	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.