MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02107278

Type: Neutral
Formula: C₁₆H₁₃F₃O₃

SMILES:

FC(F)(F)c1cc(ccc1)COc1cc(O)c(cc1)C(=O)C

InChI:

InChI=1/C16H13F3O3/c1-10(20)14-6-5-13(8-15(14)21)22-9-11-3-2-4-12(7-11)16(17,18)19/h2-8,21H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3434 kcal/mol

Physical Properties
Molecular Weight: 310.271 g/mol	logS: -4.21003	SlogP: 4.7705	Reactive groups: 0

Topological Properties
Globularity: 0.0799657	Sterimol/B1: 2.22468	Sterimol/B2: 4.18468	Sterimol/B3: 4.27976
Sterimol/B4: 5.60573	Sterimol/L: 16.7935

Surface and Volume Properties
Accessible surface: 534.016	Positive charged surface: 248.32	Negative charged surface: 285.696	Volume: 267.5
Hydrophobic surface: 343.518	Hydrophilic surface: 190.498

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.