MMsINC Database Search


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MMsINC code: MMs00006345

Type: Neutral
Formula: C₈H₅F₃O₂

SMILES:

FC(F)(F)Oc1ccc(cc1)C=O

InChI:

InChI=1/C8H5F3O2/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-5H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.169 kcal/mol

Physical Properties
Molecular Weight: 190.12 g/mol	logS: -2.58032	SlogP: 2.8176	Reactive groups: 1

Topological Properties
Globularity: 0.0248336	Sterimol/B1: 2.63654	Sterimol/B2: 2.64059	Sterimol/B3: 2.86703
Sterimol/B4: 4.87102	Sterimol/L: 11.3956

Surface and Volume Properties
Accessible surface: 335.519	Positive charged surface: 133.363	Negative charged surface: 202.156	Volume: 144.875
Hydrophobic surface: 155.623	Hydrophilic surface: 179.896

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.