MMsINC Database Search


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MMsINC code: MMs01325337

Type: Neutral
Formula: C₂₄H₁₇F₆NO₃

SMILES:

FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(OCC(=O)NC(c1ccccc1)c1ccccc1)=O

InChI:

InChI=1/C24H17F6NO3/c25-23(26,27)18-11-17(12-19(13-18)24(28,29)30)22(33)34-14-20(32)31-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,21H,14H2,(H,31,32)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.289 kcal/mol

Physical Properties
Molecular Weight: 481.392 g/mol	logS: -7.58808	SlogP: 6.5053	Reactive groups: 0

Topological Properties
Globularity: 0.0857059	Sterimol/B1: 2.26064	Sterimol/B2: 3.66996	Sterimol/B3: 6.02925
Sterimol/B4: 8.41961	Sterimol/L: 18.9364

Surface and Volume Properties
Accessible surface: 734.353	Positive charged surface: 288.433	Negative charged surface: 445.92	Volume: 396.125
Hydrophobic surface: 450.25	Hydrophilic surface: 284.103

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: 0

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Ions/Tautomers related molecules: no related molecules available.