MMsINC Database Search


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MMsINC code: MMs02148958

Type: Neutral
Formula: C₁₉H₁₃ClF₃NO₂

SMILES:

Clc1cc(cnc1COc1ccc(Oc2ccccc2)cc1)C(F)(F)F

InChI:

InChI=1/C19H13ClF3NO2/c20-17-10-13(19(21,22)23)11-24-18(17)12-25-14-6-8-16(9-7-14)26-15-4-2-1-3-5-15/h1-11H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6192 kcal/mol

Physical Properties
Molecular Weight: 379.765 g/mol	logS: -5.67149	SlogP: 6.703	Reactive groups: 0

Topological Properties
Globularity: 0.0352069	Sterimol/B1: 2.71784	Sterimol/B2: 3.28317	Sterimol/B3: 4.10594
Sterimol/B4: 6.45934	Sterimol/L: 19.4252

Surface and Volume Properties
Accessible surface: 608.251	Positive charged surface: 272.156	Negative charged surface: 336.095	Volume: 317.375
Hydrophobic surface: 481.672	Hydrophilic surface: 126.579

Pharmacophoric Properties
Hydrogen bond donors: 0	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.