MMsINC Database Search


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MMsINC code: MMs01265042

Type: Neutral
Formula: C₁₆H₁₃F₃O₆

SMILES:

FC(F)(F)Oc1ccc(cc1)C(OCc1oc(C)c(c1)C(OC)=O)=O

InChI:

InChI=1/C16H13F3O6/c1-9-13(15(21)22-2)7-12(24-9)8-23-14(20)10-3-5-11(6-4-10)25-16(17,18)19/h3-7H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.844 kcal/mol

Physical Properties
Molecular Weight: 358.268 g/mol	logS: -5.17053	SlogP: 4.31652	Reactive groups: 0

Topological Properties
Globularity: 0.0929801	Sterimol/B1: 2.3661	Sterimol/B2: 4.21598	Sterimol/B3: 5.20873
Sterimol/B4: 6.87734	Sterimol/L: 17.4511

Surface and Volume Properties
Accessible surface: 596.598	Positive charged surface: 309.04	Negative charged surface: 287.558	Volume: 292.125
Hydrophobic surface: 388.546	Hydrophilic surface: 208.052

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.