MMsINC Database Search


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MMsINC code: MMs01629246

Type: Neutral
Formula: C₂₀H₁₅F₃O₄

SMILES:

FC(F)(F)c1cc(ccc1)CC(Oc1cc2OC(=O)C=C(c2cc1)CC)=O

InChI:

InChI=1/C20H15F3O4/c1-2-13-10-19(25)27-17-11-15(6-7-16(13)17)26-18(24)9-12-4-3-5-14(8-12)20(21,22)23/h3-8,10-11H,2,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.103 kcal/mol

Physical Properties
Molecular Weight: 376.33 g/mol	logS: -6.8487	SlogP: 4.87737	Reactive groups: 0

Topological Properties
Globularity: 0.054073	Sterimol/B1: 3.42378	Sterimol/B2: 3.72182	Sterimol/B3: 3.84193
Sterimol/B4: 6.60888	Sterimol/L: 17.1446

Surface and Volume Properties
Accessible surface: 607.988	Positive charged surface: 291.491	Negative charged surface: 316.497	Volume: 321.5
Hydrophobic surface: 389.633	Hydrophilic surface: 218.355

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.