MMsINC Database Search


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MMsINC code: MMs02893887

Type: Neutral
Formula: C₉H₉F₃O₃

SMILES:

FC(F)(F)Oc1cc(OC)c(cc1)CO

InChI:

InChI=1/C9H9F3O3/c1-14-8-4-7(15-9(10,11)12)3-2-6(8)5-13/h2-4,13H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9828 kcal/mol

Physical Properties
Molecular Weight: 222.162 g/mol	logS: -2.39561	SlogP: 2.7724	Reactive groups: 0

Topological Properties
Globularity: 0.040255	Sterimol/B1: 1.99236	Sterimol/B2: 2.63735	Sterimol/B3: 2.63975
Sterimol/B4: 7.41347	Sterimol/L: 10.9535

Surface and Volume Properties
Accessible surface: 391.118	Positive charged surface: 221.3	Negative charged surface: 169.817	Volume: 174
Hydrophobic surface: 214.697	Hydrophilic surface: 176.421

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.