MMsINC Database Search


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MMsINC code: MMs00019966

Type: Neutral
Formula: C₇H₄F₃NO₂

SMILES:

FC(F)(F)c1ncc(cc1)C(O)=O

InChI:

InChI=1/C7H4F3NO2/c8-7(9,10)5-2-1-4(3-11-5)6(12)13/h1-3H,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5595 kcal/mol

Physical Properties
Molecular Weight: 191.108 g/mol	logS: -1.30561	SlogP: 2.1101	Reactive groups: 0

Topological Properties
Globularity: 0.0250736	Sterimol/B1: 2.15431	Sterimol/B2: 2.47057	Sterimol/B3: 2.81665
Sterimol/B4: 4.77858	Sterimol/L: 10.8034

Surface and Volume Properties
Accessible surface: 326.756	Positive charged surface: 136.558	Negative charged surface: 190.198	Volume: 139.25
Hydrophobic surface: 114.02	Hydrophilic surface: 212.736

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

MMs00019967
ALFAAESAR-ZINC00154400