MMsINC Database Search


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MMsINC code: MMs01083070

Type: Neutral
Formula: C₁₄H₁₅F₆NO

SMILES:

FC(F)(F)C(CC)(C(=O)NCCc1ccccc1)C(F)(F)F

InChI:

InChI=1/C14H15F6NO/c1-2-12(13(15,16)17,14(18,19)20)11(22)21-9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.3428 kcal/mol

Physical Properties
Molecular Weight: 327.268 g/mol	logS: -4.23193	SlogP: 4.70607	Reactive groups: 1

Topological Properties
Globularity: 0.0881286	Sterimol/B1: 1.969	Sterimol/B2: 2.63102	Sterimol/B3: 4.65095
Sterimol/B4: 5.71467	Sterimol/L: 14.7582

Surface and Volume Properties
Accessible surface: 501.304	Positive charged surface: 228.633	Negative charged surface: 272.671	Volume: 260.25
Hydrophobic surface: 312.688	Hydrophilic surface: 188.616

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.