MMsINC Database Search


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MMsINC code: MMs01628053

Type: Neutral
Formula: C₂₀H₁₅F₃O₅

SMILES:

FC(F)(F)C1=CC(Oc2c1ccc(OC(=O)COc1cc(C)c(cc1)C)c2)=O

InChI:

InChI=1/C20H15F3O5/c1-11-3-4-13(7-12(11)2)26-10-19(25)27-14-5-6-15-16(20(21,22)23)9-18(24)28-17(15)8-14/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.86 kcal/mol

Physical Properties
Molecular Weight: 392.329 g/mol	logS: -7.0023	SlogP: 4.57244	Reactive groups: 0

Topological Properties
Globularity: 0.039968	Sterimol/B1: 3.26732	Sterimol/B2: 3.36605	Sterimol/B3: 4.50624
Sterimol/B4: 4.77833	Sterimol/L: 19.5292

Surface and Volume Properties
Accessible surface: 625.638	Positive charged surface: 295.842	Negative charged surface: 329.796	Volume: 329.25
Hydrophobic surface: 417.887	Hydrophilic surface: 207.751

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.