MMsINC Database Search


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MMsINC code: MMs01398807

Type: Neutral
Formula: C₁₂H₁₁F₇N₂O

SMILES:

FC(NC(F)(F)F)(C(=O)NC(C)c1ccccc1)C(F)(F)F

InChI:

InChI=1/C12H11F7N2O/c1-7(8-5-3-2-4-6-8)20-9(22)10(13,11(14,15)16)21-12(17,18)19/h2-7,21H,1H3,(H,20,22)/t7-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9529 kcal/mol

Physical Properties
Molecular Weight: 332.219 g/mol	logS: -4.22675	SlogP: 4.5565	Reactive groups: 1

Topological Properties
Globularity: 0.129115	Sterimol/B1: 2.14762	Sterimol/B2: 3.44963	Sterimol/B3: 3.80388
Sterimol/B4: 6.81641	Sterimol/L: 13.9352

Surface and Volume Properties
Accessible surface: 482.487	Positive charged surface: 169.717	Negative charged surface: 312.769	Volume: 244.5
Hydrophobic surface: 225.941	Hydrophilic surface: 256.546

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.