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MMsINC code: MMs00058754

Type: Neutral
Formula: C₈H₆F₃NO₂

SMILES:

Fc1c(F)cc(cc1F)C(N)C(O)=O

InChI:

InChI=1/C8H6F3NO2/c9-4-1-3(7(12)8(13)14)2-5(10)6(4)11/h1-2,7H,12H2,(H,13,14)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7498 kcal/mol

Physical Properties
Molecular Weight: 205.135 g/mol	logS: -1.93058	SlogP: 1.2838	Reactive groups: 0

Topological Properties
Globularity: 0.178374	Sterimol/B1: 2.48983	Sterimol/B2: 2.67051	Sterimol/B3: 3.87962
Sterimol/B4: 4.98648	Sterimol/L: 10.0477

Surface and Volume Properties
Accessible surface: 347.855	Positive charged surface: 159.574	Negative charged surface: 188.281	Volume: 154.375
Hydrophobic surface: 208.244	Hydrophilic surface: 139.611

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

MMs00058755
APOLLO-ZINC04290234