MMsINC Database Search


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MMsINC code: MMs03081774

Type: Neutral
Formula: C₁₁H₁₅F₃NO₂+

SMILES:

FC(F)(F)C(O)(O)c1cc([N+](C)(C)C)ccc1

InChI:

InChI=1/C11H15F3NO2/c1-15(2,3)9-6-4-5-8(7-9)10(16,17)11(12,13)14/h4-7,16-17H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.596 kcal/mol

Physical Properties
Molecular Weight: 250.24 g/mol	logS: -1.88934	SlogP: 2.3144	Reactive groups: 0

Topological Properties
Globularity: 0.144631	Sterimol/B1: 3.32987	Sterimol/B2: 3.77774	Sterimol/B3: 4.23258
Sterimol/B4: 4.27825	Sterimol/L: 11.6498

Surface and Volume Properties
Accessible surface: 416.881	Positive charged surface: 247.496	Negative charged surface: 169.386	Volume: 213.625
Hydrophobic surface: 205.126	Hydrophilic surface: 211.755

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.