MMsINC Database Search


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MMsINC code: MMs00536299

Type: Neutral
Formula: C₁₄H₁₆F₄O₃

SMILES:

FC(F)(C(O)(CC(OC(C)C)=O)c1ccccc1)C(F)F

InChI:

InChI=1/C14H16F4O3/c1-9(2)21-11(19)8-13(20,14(17,18)12(15)16)10-6-4-3-5-7-10/h3-7,9,12,20H,8H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4214 kcal/mol

Physical Properties
Molecular Weight: 308.271 g/mol	logS: -3.33186	SlogP: 4.2676	Reactive groups: 1

Topological Properties
Globularity: 0.111916	Sterimol/B1: 3.195	Sterimol/B2: 4.32119	Sterimol/B3: 4.4996
Sterimol/B4: 4.50799	Sterimol/L: 14.6474

Surface and Volume Properties
Accessible surface: 490.214	Positive charged surface: 272.841	Negative charged surface: 217.373	Volume: 257.875
Hydrophobic surface: 310.892	Hydrophilic surface: 179.322

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.