MMsINC Database Search


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MMsINC code: MMs03003266

Type: Neutral
Formula: C₁₁H₁₁F₃O₃

SMILES:

FC(F)(F)C(OCCOCc1ccccc1)=O

InChI:

InChI=1/C11H11F3O3/c12-11(13,14)10(15)17-7-6-16-8-9-4-2-1-3-5-9/h1-5H,6-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.576 kcal/mol

Physical Properties
Molecular Weight: 248.2 g/mol	logS: -2.99224	SlogP: 2.995	Reactive groups: 0

Topological Properties
Globularity: 0.0970357	Sterimol/B1: 3.01912	Sterimol/B2: 3.02464	Sterimol/B3: 3.83293
Sterimol/B4: 5.63451	Sterimol/L: 13.4654

Surface and Volume Properties
Accessible surface: 471.008	Positive charged surface: 233.124	Negative charged surface: 237.883	Volume: 208.75
Hydrophobic surface: 303.652	Hydrophilic surface: 167.356

Pharmacophoric Properties
Hydrogen bond donors: 0	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.