MMsINC Database Search


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MMsINC code: MMs02323124

Type: Neutral
Formula: C₈H₈F₃NO₂

SMILES:

FC(F)(F)c1c([O-])c([nH+]cc1CO)C

InChI:

InChI=1/C8H8F3NO2/c1-4-7(14)6(8(9,10)11)5(3-13)2-12-4/h2,13-14H,3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.929 kcal/mol

Physical Properties
Molecular Weight: 207.151 g/mol	logS: -1.14181	SlogP: 2.04192	Reactive groups: 0

Topological Properties
Globularity: 0.0493861	Sterimol/B1: 2.37564	Sterimol/B2: 2.81305	Sterimol/B3: 3.77373
Sterimol/B4: 4.83888	Sterimol/L: 10.3258

Surface and Volume Properties
Accessible surface: 352.468	Positive charged surface: 187.646	Negative charged surface: 164.823	Volume: 160.125
Hydrophobic surface: 138.163	Hydrophilic surface: 214.305

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 1	Basic groups: 1
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: no related molecules available.