MMsINC Database Search


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MMsINC code: MMs02113344

Type: Neutral
Formula: C₂₂H₁₇F₃O₂

SMILES:

FC(F)(F)c1cc(Oc2c3c(ccc2)C(CC3O)c2ccccc2)ccc1

InChI:

InChI=1/C22H17F3O2/c23-22(24,25)15-8-4-9-16(12-15)27-20-11-5-10-17-18(13-19(26)21(17)20)14-6-2-1-3-7-14/h1-12,18-19,26H,13H2/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.129 kcal/mol

Physical Properties
Molecular Weight: 370.37 g/mol	logS: -6.02326	SlogP: 6.4737	Reactive groups: 0

Topological Properties
Globularity: 0.115705	Sterimol/B1: 2.39427	Sterimol/B2: 3.80579	Sterimol/B3: 5.142
Sterimol/B4: 6.81055	Sterimol/L: 16.2564

Surface and Volume Properties
Accessible surface: 595.189	Positive charged surface: 289.133	Negative charged surface: 306.056	Volume: 331
Hydrophobic surface: 452.459	Hydrophilic surface: 142.73

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

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.