MMsINC Database Search


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MMsINC code: MMs03370998

Type: Neutral
Formula: C₁₀H₁₁F₃O₂

SMILES:

FC(F)(F)c1cc(ccc1)C(O)C(O)C

InChI:

InChI=1/C10H11F3O2/c1-6(14)9(15)7-3-2-4-8(5-7)10(11,12)13/h2-6,9,14-15H,1H3/t6-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0507 kcal/mol

Physical Properties
Molecular Weight: 220.19 g/mol	logS: -2.33712	SlogP: 2.5266	Reactive groups: 0

Topological Properties
Globularity: 0.0880602	Sterimol/B1: 2.91197	Sterimol/B2: 3.33079	Sterimol/B3: 3.46009
Sterimol/B4: 5.01643	Sterimol/L: 11.8232

Surface and Volume Properties
Accessible surface: 392.02	Positive charged surface: 175.153	Negative charged surface: 216.867	Volume: 185
Hydrophobic surface: 193.641	Hydrophilic surface: 198.379

Pharmacophoric Properties
Hydrogen bond donors: 2	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.