MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00049519

Type: Neutral
Formula: C₅H₈F₃NO₂

SMILES:

FC(F)(F)C(C(N)C(O)=O)C

InChI:

InChI=1/C5H8F3NO2/c1-2(5(6,7)8)3(9)4(10)11/h2-3H,9H2,1H3,(H,10,11)/t2-,3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8337 kcal/mol

Physical Properties
Molecular Weight: 171.118 g/mol	logS: -0.76427	SlogP: 1.0166	Reactive groups: 0

Topological Properties
Globularity: 0.415905	Sterimol/B1: 2.22619	Sterimol/B2: 2.33592	Sterimol/B3: 4.16501
Sterimol/B4: 4.72199	Sterimol/L: 9.06628

Surface and Volume Properties
Accessible surface: 305.693	Positive charged surface: 147.305	Negative charged surface: 158.389	Volume: 127.375
Hydrophobic surface: 65.8232	Hydrophilic surface: 239.8698

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.