MMsINC Database Search


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MMsINC code: MMs02270871

Type: Neutral
Formula: C₁₃H₁₄F₆O₂

SMILES:

FC(F)(F)C(O)(CC(O)(C)c1ccc(cc1)C)C(F)(F)F

InChI:

InChI=1/C13H14F6O2/c1-8-3-5-9(6-4-8)10(2,20)7-11(21,12(14,15)16)13(17,18)19/h3-6,20-21H,7H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.26 kcal/mol

Physical Properties
Molecular Weight: 316.241 g/mol	logS: -4.12224	SlogP: 4.59962	Reactive groups: 0

Topological Properties
Globularity: 0.113748	Sterimol/B1: 3.27729	Sterimol/B2: 3.58894	Sterimol/B3: 3.95307
Sterimol/B4: 4.41373	Sterimol/L: 13.5776

Surface and Volume Properties
Accessible surface: 451.104	Positive charged surface: 193.74	Negative charged surface: 257.364	Volume: 240.5
Hydrophobic surface: 240.608	Hydrophilic surface: 210.496

Pharmacophoric Properties
Hydrogen bond donors: 2	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.