MMsINC Database Search


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MMsINC code: MMs02110037

Type: Neutral
Formula: C₂₁H₁₉F₆NO

SMILES:

FC(F)(F)c1cc(cc(NC(=O)\C=C\c2ccc(cc2)CC(C)C)c1)C(F)(F)F

InChI:

InChI=1/C21H19F6NO/c1-13(2)9-15-5-3-14(4-6-15)7-8-19(29)28-18-11-16(20(22,23)24)10-17(12-18)21(25,26)27/h3-8,10-13H,9H2,1-2H3,(H,28,29)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.202 kcal/mol

Physical Properties
Molecular Weight: 415.377 g/mol	logS: -7.99337	SlogP: 7.19757	Reactive groups: 0

Topological Properties
Globularity: 0.01844	Sterimol/B1: 2.35749	Sterimol/B2: 3.36738	Sterimol/B3: 3.63944
Sterimol/B4: 6.57256	Sterimol/L: 19.7688

Surface and Volume Properties
Accessible surface: 666.796	Positive charged surface: 280.714	Negative charged surface: 386.082	Volume: 352.5
Hydrophobic surface: 373.616	Hydrophilic surface: 293.18

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.