MMsINC Database Search


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MMsINC code: MMs00667073

Type: Neutral
Formula: C₁₉H₁₃F₃O₆

SMILES:

FC(F)(F)C=1Oc2c(ccc(O)c2)C(=O)C=1Oc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C19H13F3O6/c1-2-26-18(25)10-3-6-12(7-4-10)27-16-15(24)13-8-5-11(23)9-14(13)28-17(16)19(20,21)22/h3-9,23H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5604 kcal/mol

Physical Properties
Molecular Weight: 394.301 g/mol	logS: -6.02931	SlogP: 4.4168	Reactive groups: 1

Topological Properties
Globularity: 0.0917034	Sterimol/B1: 2.13341	Sterimol/B2: 3.77469	Sterimol/B3: 4.8415
Sterimol/B4: 7.92619	Sterimol/L: 16.9686

Surface and Volume Properties
Accessible surface: 605.153	Positive charged surface: 307.948	Negative charged surface: 297.205	Volume: 319.125
Hydrophobic surface: 369.923	Hydrophilic surface: 235.23

Pharmacophoric Properties
Hydrogen bond donors: 1	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.