MMsINC Database Search


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MMsINC code: MMs02947952

Type: Neutral
Formula: C₁₂H₉F₆NO

SMILES:

FC(F)(F)c1cc(cc(NC(=O)C2CC2)c1)C(F)(F)F

InChI:

InChI=1/C12H9F6NO/c13-11(14,15)7-3-8(12(16,17)18)5-9(4-7)19-10(20)6-1-2-6/h3-6H,1-2H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1669 kcal/mol

Physical Properties
Molecular Weight: 297.198 g/mol	logS: -4.00893	SlogP: 4.6957	Reactive groups: 0

Topological Properties
Globularity: 0.0503026	Sterimol/B1: 2.79277	Sterimol/B2: 2.89751	Sterimol/B3: 4.52114
Sterimol/B4: 4.99299	Sterimol/L: 13.2519

Surface and Volume Properties
Accessible surface: 466.113	Positive charged surface: 162.974	Negative charged surface: 303.14	Volume: 220.75
Hydrophobic surface: 173.314	Hydrophilic surface: 292.799

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.