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MMsINC code: MMs00052011

Type: Neutral
Formula: C₉H₈F₃NO₂

SMILES:

Fc1ccc(cc1)C(F)(F)C(N)C(O)=O

InChI:

InChI=1/C9H8F3NO2/c10-6-3-1-5(2-4-6)9(11,12)7(13)8(14)15/h1-4,7H,13H2,(H,14,15)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3065 kcal/mol

Physical Properties
Molecular Weight: 219.162 g/mol	logS: -2.04396	SlogP: 1.6409	Reactive groups: 1

Topological Properties
Globularity: 0.0824267	Sterimol/B1: 2.4516	Sterimol/B2: 2.68381	Sterimol/B3: 3.59276
Sterimol/B4: 4.77093	Sterimol/L: 12.1504

Surface and Volume Properties
Accessible surface: 365.653	Positive charged surface: 168.148	Negative charged surface: 197.505	Volume: 172
Hydrophobic surface: 189.107	Hydrophilic surface: 176.546

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

MMs00052012
APOLLO-ZINC02386454