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MMsINC code: MMs00049517

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5823 kcal/mol

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

Topological Properties
Globularity: 0.206576	Sterimol/B1: 1.99047	Sterimol/B2: 2.85453	Sterimol/B3: 3.02588
Sterimol/B4: 5.66353	Sterimol/L: 8.94119

Surface and Volume Properties
Accessible surface: 308.557	Positive charged surface: 154.528	Negative charged surface: 154.028	Volume: 129.5
Hydrophobic surface: 65.926	Hydrophilic surface: 242.631

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

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Ions/Tautomers related molecules

MMs00049518
APOLLO-ZINC01580831