MMsINC Database Search


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MMsINC code: MMs00735370

Type: Neutral
Formula: C₁₇H₁₇F₃N₂O₂

SMILES:

FC(F)(F)c1cc(NC(=O)c2occc2)c(N2CCCCC2)cc1

InChI:

InChI=1/C17H17F3N2O2/c18-17(19,20)12-6-7-14(22-8-2-1-3-9-22)13(11-12)21-16(23)15-5-4-10-24-15/h4-7,10-11H,1-3,8-9H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.844 kcal/mol

Physical Properties
Molecular Weight: 338.329 g/mol	logS: -4.84455	SlogP: 4.8525	Reactive groups: 0

Topological Properties
Globularity: 0.101967	Sterimol/B1: 3.18997	Sterimol/B2: 3.64145	Sterimol/B3: 3.64166
Sterimol/B4: 9.50506	Sterimol/L: 13.7388

Surface and Volume Properties
Accessible surface: 558.582	Positive charged surface: 297.403	Negative charged surface: 261.179	Volume: 294.125
Hydrophobic surface: 403.128	Hydrophilic surface: 155.454

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.