MMsINC Database Search


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MMsINC code: MMs02846943

Type: Neutral
Formula: C₁₂H₁₄F₃NO

SMILES:

FC(F)(F)c1cc(ccc1)CC(NC(=O)C)C

InChI:

InChI=1/C12H14F3NO/c1-8(16-9(2)17)6-10-4-3-5-11(7-10)12(13,14)15/h3-5,7-8H,6H2,1-2H3,(H,16,17)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7507 kcal/mol

Physical Properties
Molecular Weight: 245.244 g/mol	logS: -2.9836	SlogP: 3.08397	Reactive groups: 0

Topological Properties
Globularity: 0.176704	Sterimol/B1: 2.95252	Sterimol/B2: 3.16721	Sterimol/B3: 4.03657
Sterimol/B4: 6.20896	Sterimol/L: 11.3987

Surface and Volume Properties
Accessible surface: 438.202	Positive charged surface: 210.458	Negative charged surface: 227.744	Volume: 221.375
Hydrophobic surface: 281.946	Hydrophilic surface: 156.256

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.