MMsINC Database Search


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MMsINC code: MMs00052043

Type: Neutral
Formula: C₉H₅F₃O₃

SMILES:

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

InChI:

InChI=1/C9H5F3O3/c10-6-3-1-5(2-4-6)9(11,12)7(13)8(14)15/h1-4H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7941 kcal/mol

Physical Properties
Molecular Weight: 218.13 g/mol	logS: -2.68395	SlogP: 1.8827	Reactive groups: 0

Topological Properties
Globularity: 0.203561	Sterimol/B1: 2.77988	Sterimol/B2: 2.99732	Sterimol/B3: 3.98232
Sterimol/B4: 4.72507	Sterimol/L: 10.4542

Surface and Volume Properties
Accessible surface: 353.094	Positive charged surface: 137.631	Negative charged surface: 215.463	Volume: 160.25
Hydrophobic surface: 173.973	Hydrophilic surface: 179.121

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

MMs00052044
APOLLO-ZINC02386503