MMsINC Database Search


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MMsINC code: MMs00022971

Type: Neutral
Formula: C₈H₇F₃O₂

SMILES:

FC(F)(F)Oc1cc(OC)ccc1

InChI:

InChI=1/C8H7F3O2/c1-12-6-3-2-4-7(5-6)13-8(9,10)11/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3757 kcal/mol

Physical Properties
Molecular Weight: 192.136 g/mol	logS: -2.62459	SlogP: 3.0137	Reactive groups: 0

Topological Properties
Globularity: 0.0288483	Sterimol/B1: 2.63757	Sterimol/B2: 2.63864	Sterimol/B3: 3.36583
Sterimol/B4: 4.53571	Sterimol/L: 12.1073

Surface and Volume Properties
Accessible surface: 352.066	Positive charged surface: 172.637	Negative charged surface: 179.429	Volume: 152.25
Hydrophobic surface: 223.898	Hydrophilic surface: 128.168

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.