MMsINC Database Search


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MMsINC code: MMs00532695

Type: Neutral
Formula: C₁₂H₁₃F₃O₃

SMILES:

FC(F)(F)C(O)(C(OC)=O)c1cc(ccc1C)C

InChI:

InChI=1/C12H13F3O3/c1-7-4-5-8(2)9(6-7)11(17,10(16)18-3)12(13,14)15/h4-6,17H,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.768 kcal/mol

Physical Properties
Molecular Weight: 262.227 g/mol	logS: -3.5949	SlogP: 2.95774	Reactive groups: 1

Topological Properties
Globularity: 0.114266	Sterimol/B1: 2.80292	Sterimol/B2: 3.78596	Sterimol/B3: 4.22047
Sterimol/B4: 5.34538	Sterimol/L: 12.8562

Surface and Volume Properties
Accessible surface: 428.613	Positive charged surface: 226.15	Negative charged surface: 202.463	Volume: 217
Hydrophobic surface: 294.206	Hydrophilic surface: 134.407

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.