MMsINC Database Search


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MMsINC code: MMs01083081

Type: Neutral
Formula: C₁₄H₁₆F₆N₂O

SMILES:

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

InChI:

InChI=1/C14H16F6N2O/c1-2-12(13(15,16)17,14(18,19)20)22-11(23)21-9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0187 kcal/mol

Physical Properties
Molecular Weight: 342.283 g/mol	logS: -4.12866	SlogP: 4.64147	Reactive groups: 1

Topological Properties
Globularity: 0.0693576	Sterimol/B1: 2.31313	Sterimol/B2: 3.04833	Sterimol/B3: 3.66729
Sterimol/B4: 6.37028	Sterimol/L: 16.0878

Surface and Volume Properties
Accessible surface: 527.386	Positive charged surface: 252.162	Negative charged surface: 275.224	Volume: 273
Hydrophobic surface: 315.127	Hydrophilic surface: 212.259

Pharmacophoric Properties
Hydrogen bond donors: 2	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.