MMsINC Database Search


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MMsINC code: MMs00018156

Type: Neutral
Formula: C₁₀H₉F₃O₂

SMILES:

FC(F)(F)C(O)(C1OC1)c1ccccc1

InChI:

InChI=1/C10H9F3O2/c11-10(12,13)9(14,8-6-15-8)7-4-2-1-3-5-7/h1-5,8,14H,6H2/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0895 kcal/mol

Physical Properties
Molecular Weight: 218.174 g/mol	logS: -2.53037	SlogP: 2.5667	Reactive groups: 1

Topological Properties
Globularity: 0.161929	Sterimol/B1: 3.1969	Sterimol/B2: 3.47965	Sterimol/B3: 3.74179
Sterimol/B4: 4.08078	Sterimol/L: 11.0755

Surface and Volume Properties
Accessible surface: 365.596	Positive charged surface: 158.207	Negative charged surface: 207.39	Volume: 176.75
Hydrophobic surface: 239.668	Hydrophilic surface: 125.928

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.