MMsINC Database Search


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MMsINC code: MMs01296930

Type: Neutral
Formula: C₉H₉F₃O₄

SMILES:

FC(F)(F)C(O)(C(OC)=O)c1oc(cc1)C

InChI:

InChI=1/C9H9F3O4/c1-5-3-4-6(16-5)8(14,7(13)15-2)9(10,11)12/h3-4,14H,1-2H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3464 kcal/mol

Physical Properties
Molecular Weight: 238.161 g/mol	logS: -2.71202	SlogP: 2.24232	Reactive groups: 1

Topological Properties
Globularity: 0.181573	Sterimol/B1: 2.51334	Sterimol/B2: 3.41377	Sterimol/B3: 4.53093
Sterimol/B4: 4.76147	Sterimol/L: 12.4471

Surface and Volume Properties
Accessible surface: 410.292	Positive charged surface: 211.214	Negative charged surface: 199.077	Volume: 183.25
Hydrophobic surface: 259.265	Hydrophilic surface: 151.027

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.