MMsINC Database Search


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MMsINC code: MMs02980457

Type: Neutral
Formula: C₁₂H₁₂F₃NO

SMILES:

FC(F)(F)c1ccc(NC(=O)C2CCC2)cc1

InChI:

InChI=1/C12H12F3NO/c13-12(14,15)9-4-6-10(7-5-9)16-11(17)8-2-1-3-8/h4-8H,1-3H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8578 kcal/mol

Physical Properties
Molecular Weight: 243.228 g/mol	logS: -3.4676	SlogP: 3.7555	Reactive groups: 0

Topological Properties
Globularity: 0.059979	Sterimol/B1: 2.75402	Sterimol/B2: 3.19666	Sterimol/B3: 3.29449
Sterimol/B4: 4.83917	Sterimol/L: 13.5405

Surface and Volume Properties
Accessible surface: 437.354	Positive charged surface: 95.5228	Negative charged surface: 174.972	Volume: 209.25
Hydrophobic surface: 300.503	Hydrophilic surface: 136.851

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.