MMsINC Database Search


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MMsINC code: MMs02105588

Type: Neutral
Formula: C₁₉H₁₃F₃O₂

SMILES:

FC(F)(F)c1cc(ccc1)COc1ccc2c(cccc2)c1C=O

InChI:

InChI=1/C19H13F3O2/c20-19(21,22)15-6-3-4-13(10-15)12-24-18-9-8-14-5-1-2-7-16(14)17(18)11-23/h1-11H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.438 kcal/mol

Physical Properties
Molecular Weight: 330.305 g/mol	logS: -6.1437	SlogP: 5.828	Reactive groups: 1

Topological Properties
Globularity: 0.074722	Sterimol/B1: 3.79203	Sterimol/B2: 4.21372	Sterimol/B3: 4.61006
Sterimol/B4: 4.61862	Sterimol/L: 16.8266

Surface and Volume Properties
Accessible surface: 548.002	Positive charged surface: 245.959	Negative charged surface: 290.971	Volume: 289.75
Hydrophobic surface: 389.699	Hydrophilic surface: 158.303

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.