MMsINC Database Search


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MMsINC code: MMs00012887

Type: Neutral
Formula: C₉H₉F₃O

SMILES:

FC(F)(F)c1ccccc1C(O)C

InChI:

InChI=1/C9H9F3O/c1-6(13)7-4-2-3-5-8(7)9(10,11)12/h2-6,13H,1H3/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3474 kcal/mol

Physical Properties
Molecular Weight: 190.164 g/mol	logS: -2.53966	SlogP: 3.1657	Reactive groups: 0

Topological Properties
Globularity: 0.148459	Sterimol/B1: 2.12559	Sterimol/B2: 3.90875	Sterimol/B3: 3.9745
Sterimol/B4: 4.77922	Sterimol/L: 10.0378

Surface and Volume Properties
Accessible surface: 343.082	Positive charged surface: 158.788	Negative charged surface: 184.293	Volume: 159.125
Hydrophobic surface: 194.861	Hydrophilic surface: 148.221

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.