MMsINC Database Search


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MMsINC code: MMs01398808

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8821 kcal/mol

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

Topological Properties
Globularity: 0.183179	Sterimol/B1: 2.21125	Sterimol/B2: 2.22845	Sterimol/B3: 5.69131
Sterimol/B4: 6.09651	Sterimol/L: 12.8727

Surface and Volume Properties
Accessible surface: 477.403	Positive charged surface: 168.119	Negative charged surface: 309.284	Volume: 242.625
Hydrophobic surface: 223.303	Hydrophilic surface: 254.1

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.