MMsINC Database Search


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MMsINC code: MMs00055631

Type: Neutral
Formula: C₁₁H₁₀F₃NO

SMILES:

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

InChI:

InChI=1/C11H10F3NO/c1-7(2)10(16)15-9-5-3-4-8(6-9)11(12,13)14/h3-6H,1H2,2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6044 kcal/mol

Physical Properties
Molecular Weight: 229.201 g/mol	logS: -3.1567	SlogP: 3.5315	Reactive groups: 0

Topological Properties
Globularity: 0.0354732	Sterimol/B1: 2.40884	Sterimol/B2: 2.52914	Sterimol/B3: 3.41459
Sterimol/B4: 5.82307	Sterimol/L: 13.3418

Surface and Volume Properties
Accessible surface: 417.819	Positive charged surface: 176.774	Negative charged surface: 241.045	Volume: 197.375
Hydrophobic surface: 242.128	Hydrophilic surface: 175.691

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.