MMsINC Database Search


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MMsINC code: MMs02265203

Type: Neutral
Formula: C₁₂H₁₄F₃NO

SMILES:

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

InChI:

InChI=1/C12H14F3NO/c1-2-3-4-9-5-7-10(8-6-9)16-11(17)12(13,14)15/h5-8H,2-4H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1114 kcal/mol

Physical Properties
Molecular Weight: 245.244 g/mol	logS: -4.68954	SlogP: 3.94987	Reactive groups: 0

Topological Properties
Globularity: 0.0535865	Sterimol/B1: 2.24631	Sterimol/B2: 3.19455	Sterimol/B3: 4.20916
Sterimol/B4: 4.23379	Sterimol/L: 15.7443

Surface and Volume Properties
Accessible surface: 467.303	Positive charged surface: 237.698	Negative charged surface: 229.605	Volume: 218
Hydrophobic surface: 285.114	Hydrophilic surface: 182.189

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.