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MMsINC code: MMs00859778

Type: Neutral
Formula: C₁₉H₁₃F₃O₆

SMILES:

FC(F)(F)C=1Oc2c(ccc(OCC(O)=O)c2)C(=O)C=1c1ccccc1OC

InChI:

InChI=1/C19H13F3O6/c1-26-13-5-3-2-4-11(13)16-17(25)12-7-6-10(27-9-15(23)24)8-14(12)28-18(16)19(20,21)22/h2-8H,9H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.688 kcal/mol

Physical Properties
Molecular Weight: 394.301 g/mol	logS: -5.73767	SlogP: 4.1272	Reactive groups: 1

Topological Properties
Globularity: 0.0898465	Sterimol/B1: 2.12389	Sterimol/B2: 2.94733	Sterimol/B3: 5.38214
Sterimol/B4: 7.23494	Sterimol/L: 18.5847

Surface and Volume Properties
Accessible surface: 595.908	Positive charged surface: 320.369	Negative charged surface: 275.539	Volume: 319
Hydrophobic surface: 370.714	Hydrophilic surface: 225.194

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00859779
CHEMDIV-ZINC00946485