MMsINC Database Search


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MMsINC code: MMs00024542

Type: Neutral
Formula: C₉H₅F₃O₂

SMILES:

FC(F)(F)c1ccc(cc1)C(=O)C=O

InChI:

InChI=1/C9H5F3O2/c10-9(11,12)7-3-1-6(2-4-7)8(14)5-13/h1-5H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2829 kcal/mol

Physical Properties
Molecular Weight: 202.131 g/mol	logS: -2.77889	SlogP: 2.3985	Reactive groups: 1

Topological Properties
Globularity: 0.0216427	Sterimol/B1: 2.15513	Sterimol/B2: 2.49259	Sterimol/B3: 2.81577
Sterimol/B4: 5.08214	Sterimol/L: 11.6874

Surface and Volume Properties
Accessible surface: 348.044	Positive charged surface: 118.756	Negative charged surface: 229.287	Volume: 155.625
Hydrophobic surface: 139.27	Hydrophilic surface: 208.774

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.