MMsINC Database Search


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MMsINC code: MMs02969093

Type: Neutral
Formula: C₁₂H₁₄F₃NO

SMILES:

FC(F)(F)c1ccccc1NC(=O)CCCC

InChI:

InChI=1/C12H14F3NO/c1-2-3-8-11(17)16-10-7-5-4-6-9(10)12(13,14)15/h4-7H,2-3,8H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5326 kcal/mol

Physical Properties
Molecular Weight: 245.244 g/mol	logS: -3.88309	SlogP: 4.1456	Reactive groups: 0

Topological Properties
Globularity: 0.0286975	Sterimol/B1: 2.54565	Sterimol/B2: 3.09259	Sterimol/B3: 4.24743
Sterimol/B4: 4.61701	Sterimol/L: 14.5762

Surface and Volume Properties
Accessible surface: 453.779	Positive charged surface: 246.415	Negative charged surface: 207.364	Volume: 220.375
Hydrophobic surface: 305.938	Hydrophilic surface: 147.841

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.