MMsINC Database Search


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MMsINC code: MMs00024713

Type: Neutral
Formula: C₈H₇F₃O₂

SMILES:

FC(F)(F)Oc1cc(ccc1)CO

InChI:

InChI=1/C8H7F3O2/c9-8(10,11)13-7-3-1-2-6(4-7)5-12/h1-4,12H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4645 kcal/mol

Physical Properties
Molecular Weight: 192.136 g/mol	logS: -2.34523	SlogP: 2.7638	Reactive groups: 0

Topological Properties
Globularity: 0.048955	Sterimol/B1: 2.54626	Sterimol/B2: 2.54698	Sterimol/B3: 2.77687
Sterimol/B4: 5.26658	Sterimol/L: 11.3052

Surface and Volume Properties
Accessible surface: 350.676	Positive charged surface: 158.263	Negative charged surface: 192.413	Volume: 151.625
Hydrophobic surface: 168.763	Hydrophilic surface: 181.913

Pharmacophoric Properties
Hydrogen bond donors: 1	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.