MMsINC Database Search


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MMsINC code: MMs00025520

Type: Neutral
Formula: C₁₁H₉F₃O₂

SMILES:

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

InChI:

InChI=1/C11H9F3O2/c1-2-9(15)7-16-10-5-3-4-8(6-10)11(12,13)14/h1,3-6,9,15H,7H2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9851 kcal/mol

Physical Properties
Molecular Weight: 230.185 g/mol	logS: -3.20792	SlogP: 2.38981	Reactive groups: 0

Topological Properties
Globularity: 0.0386583	Sterimol/B1: 2.48463	Sterimol/B2: 3.39757	Sterimol/B3: 3.90104
Sterimol/B4: 4.11916	Sterimol/L: 14.406

Surface and Volume Properties
Accessible surface: 429.071	Positive charged surface: 169.574	Negative charged surface: 259.497	Volume: 194.375
Hydrophobic surface: 259.708	Hydrophilic surface: 169.363

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.