MMsINC Database Search


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MMsINC code: MMs00051546

Type: Neutral
Formula: C₈H₅F₃O₃

SMILES:

FC(F)(F)c1cc(O)c(cc1)C(O)=O

InChI:

InChI=1/C8H5F3O3/c9-8(10,11)4-1-2-5(7(13)14)6(12)3-4/h1-3,12H,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4905 kcal/mol

Physical Properties
Molecular Weight: 206.119 g/mol	logS: -2.04888	SlogP: 2.4207	Reactive groups: 0

Topological Properties
Globularity: 0.0291121	Sterimol/B1: 2.42272	Sterimol/B2: 2.54742	Sterimol/B3: 2.72459
Sterimol/B4: 5.38548	Sterimol/L: 10.6992

Surface and Volume Properties
Accessible surface: 343.136	Positive charged surface: 138.504	Negative charged surface: 204.632	Volume: 150.875
Hydrophobic surface: 106.917	Hydrophilic surface: 236.219

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00051547
APOLLO-ZINC02380356