MMsINC Database Search


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MMsINC code: MMs03187451

Type: Neutral
Formula: C₁₆H₁₄Cl₃NO₂

SMILES:

ClC(Cl)(Cl)C(OCc1ccc(OCc2ccccc2)cc1)=N

InChI:

InChI=1/C16H14Cl3NO2/c17-16(18,19)15(20)22-11-13-6-8-14(9-7-13)21-10-12-4-2-1-3-5-12/h1-9,20H,10-11H2/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8596 kcal/mol

Physical Properties
Molecular Weight: 358.652 g/mol	logS: -6.19341	SlogP: 6.08237	Reactive groups: 1

Topological Properties
Globularity: 0.045529	Sterimol/B1: 3.6593	Sterimol/B2: 3.77976	Sterimol/B3: 3.87769
Sterimol/B4: 4.26241	Sterimol/L: 19.5371

Surface and Volume Properties
Accessible surface: 609.06	Positive charged surface: 247.708	Negative charged surface: 361.353	Volume: 309.5
Hydrophobic surface: 379.558	Hydrophilic surface: 229.502

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.