MMsINC Database Search


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MMsINC code: MMs00091620

Type: Neutral
Formula: C₈H₇F₃O₂

SMILES:

FC(F)(F)C(O)c1ccccc1O

InChI:

InChI=1/C8H7F3O2/c9-8(10,11)7(13)5-3-1-2-4-6(5)12/h1-4,7,12-13H/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4635 kcal/mol

Physical Properties
Molecular Weight: 192.136 g/mol	logS: -1.87694	SlogP: 2.5033	Reactive groups: 0

Topological Properties
Globularity: 0.115831	Sterimol/B1: 2.42283	Sterimol/B2: 2.95372	Sterimol/B3: 3.06888
Sterimol/B4: 5.36549	Sterimol/L: 10.3751

Surface and Volume Properties
Accessible surface: 331.67	Positive charged surface: 138.022	Negative charged surface: 193.648	Volume: 149.875
Hydrophobic surface: 167.614	Hydrophilic surface: 164.056

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