MMsINC Database Search


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MMsINC code: MMs00591679

Type: Neutral
Formula: C₁₂H₁₂F₃NO

SMILES:

FC(F)(F)c1ccccc1NC(=O)C=C(C)C

InChI:

InChI=1/C12H12F3NO/c1-8(2)7-11(17)16-10-6-4-3-5-9(10)12(13,14)15/h3-7H,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4491 kcal/mol

Physical Properties
Molecular Weight: 243.228 g/mol	logS: -3.80055	SlogP: 3.9216	Reactive groups: 0

Topological Properties
Globularity: 0.0353834	Sterimol/B1: 2.25203	Sterimol/B2: 3.31494	Sterimol/B3: 3.56483
Sterimol/B4: 5.59616	Sterimol/L: 13.2522

Surface and Volume Properties
Accessible surface: 435.304	Positive charged surface: 209.506	Negative charged surface: 225.798	Volume: 212.75
Hydrophobic surface: 317.979	Hydrophilic surface: 117.325

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.