MMsINC Database Search


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MMsINC code: MMs00737108

Type: Neutral
Formula: C₁₂H₁₂F₄O₂

SMILES:

FC(F)(COC(=O)CCc1ccccc1)C(F)F

InChI:

InChI=1/C12H12F4O2/c13-11(14)12(15,16)8-18-10(17)7-6-9-4-2-1-3-5-9/h1-5,11H,6-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7053 kcal/mol

Physical Properties
Molecular Weight: 264.218 g/mol	logS: -2.94145	SlogP: 3.90257	Reactive groups: 1

Topological Properties
Globularity: 0.0665224	Sterimol/B1: 2.64849	Sterimol/B2: 3.23067	Sterimol/B3: 3.98374
Sterimol/B4: 4.02536	Sterimol/L: 14.9445

Surface and Volume Properties
Accessible surface: 467.206	Positive charged surface: 223.201	Negative charged surface: 244.004	Volume: 218.875
Hydrophobic surface: 300.59	Hydrophilic surface: 166.616

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.