MMsINC Database Search


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MMsINC code: MMs02131209

Type: Neutral
Formula: C₉H₆F₃NO₃

SMILES:

FC(F)(F)C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C9H6F3NO3/c10-9(11,12)8(16)13-6-4-2-1-3-5(6)7(14)15/h1-4H,(H,13,16)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6414 kcal/mol

Physical Properties
Molecular Weight: 233.145 g/mol	logS: -2.63936	SlogP: 2.3055	Reactive groups: 0

Topological Properties
Globularity: 0.0349352	Sterimol/B1: 2.39839	Sterimol/B2: 2.78272	Sterimol/B3: 3.43906
Sterimol/B4: 6.40117	Sterimol/L: 11.2039

Surface and Volume Properties
Accessible surface: 383.091	Positive charged surface: 157.436	Negative charged surface: 225.655	Volume: 174.375
Hydrophobic surface: 150.648	Hydrophilic surface: 232.443

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

MMs02131210
MAYBRIDGE-ZINC00097688