MMsINC Database Search


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MMsINC code: MMs03002167

Type: Neutral
Formula: C₁₁H₈F₇NO₂

SMILES:

FC(F)(C(=O)Nc1ccc(cc1)C)C(F)(F)OC(F)(F)F

InChI:

InChI=1/C11H8F7NO2/c1-6-2-4-7(5-3-6)19-8(20)9(12,13)10(14,15)21-11(16,17)18/h2-5H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8778 kcal/mol

Physical Properties
Molecular Weight: 319.176 g/mol	logS: -4.80512	SlogP: 4.95772	Reactive groups: 1

Topological Properties
Globularity: 0.0401571	Sterimol/B1: 2.90528	Sterimol/B2: 3.00702	Sterimol/B3: 3.91876
Sterimol/B4: 4.72509	Sterimol/L: 15.9275

Surface and Volume Properties
Accessible surface: 473.375	Positive charged surface: 160.237	Negative charged surface: 313.138	Volume: 221.25
Hydrophobic surface: 221.391	Hydrophilic surface: 251.984

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.