MMsINC Database Search


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MMsINC code: MMs01526530

Type: Neutral
Formula: C₆H₁₀F₃NO₂

SMILES:

FC(F)(F)C(CCC(O)=O)CN

InChI:

InChI=1/C6H10F3NO2/c7-6(8,9)4(3-10)1-2-5(11)12/h4H,1-3,10H2,(H,11,12)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.2767 kcal/mol

Physical Properties
Molecular Weight: 185.145 g/mol	logS: -0.52075	SlogP: 1.4083	Reactive groups: 0

Topological Properties
Globularity: 0.11105	Sterimol/B1: 2.86847	Sterimol/B2: 3.00329	Sterimol/B3: 3.41174
Sterimol/B4: 4.12684	Sterimol/L: 10.8164

Surface and Volume Properties
Accessible surface: 343.732	Positive charged surface: 192.281	Negative charged surface: 151.451	Volume: 146.125
Hydrophobic surface: 95.7922	Hydrophilic surface: 247.9398

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.