MMsINC Database Search


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MMsINC code: MMs00804475

Type: Neutral
Formula: C₁₄H₁₁F₃N₂O₂

SMILES:

FC(F)(F)c1cc(ccc1)-c1[n+]([O-])c2CCCc2[n+]([O-])c1

InChI:

InChI=1/C14H11F3N2O2/c15-14(16,17)10-4-1-3-9(7-10)13-8-18(20)11-5-2-6-12(11)19(13)21/h1,3-4,7-8H,2,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4493 kcal/mol

Physical Properties
Molecular Weight: 296.248 g/mol	logS: -3.71342	SlogP: 2.43934	Reactive groups: 0

Topological Properties
Globularity: 0.0323813	Sterimol/B1: 2.53345	Sterimol/B2: 3.04618	Sterimol/B3: 3.24374
Sterimol/B4: 5.91077	Sterimol/L: 13.7442

Surface and Volume Properties
Accessible surface: 469.207	Positive charged surface: 190.378	Negative charged surface: 274.552	Volume: 243
Hydrophobic surface: 307.797	Hydrophilic surface: 161.41

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.