MMsINC Database Search


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MMsINC code: MMs03541532

Type: Neutral
Formula: C₉H₇F₃O₃

SMILES:

FC(F)(F)c1ccccc1C(O)C(O)=O

InChI:

InChI=1/C9H7F3O3/c10-9(11,12)6-4-2-1-3-5(6)7(13)8(14)15/h1-4,7,13H,(H,14,15)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3862 kcal/mol

Physical Properties
Molecular Weight: 220.146 g/mol	logS: -2.20829	SlogP: 2.2304	Reactive groups: 0

Topological Properties
Globularity: 0.221735	Sterimol/B1: 2.45389	Sterimol/B2: 3.35148	Sterimol/B3: 3.56764
Sterimol/B4: 6.32452	Sterimol/L: 10.0132

Surface and Volume Properties
Accessible surface: 350.843	Positive charged surface: 142.84	Negative charged surface: 208.003	Volume: 166.75
Hydrophobic surface: 149.265	Hydrophilic surface: 201.578

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

MMs03541533
PUBCHEM-ZINC06095449