MMsINC Database Search


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

MMsINC code: MMs02901234

Type: Neutral
Formula: C₂₀H₂₀F₃NO₄

SMILES:

FC(F)(F)Oc1ccc(-n2c3CC(CC(=O)c3cc2CC(OCC)=O)C)cc1

InChI:

InChI=1/C20H20F3NO4/c1-3-27-19(26)11-14-10-16-17(8-12(2)9-18(16)25)24(14)13-4-6-15(7-5-13)28-20(21,22)23/h4-7,10,12H,3,8-9,11H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5308 kcal/mol

Physical Properties
Molecular Weight: 395.377 g/mol	logS: -4.89924	SlogP: 4.66634	Reactive groups: 1

Topological Properties
Globularity: 0.0843667	Sterimol/B1: 2.97801	Sterimol/B2: 4.12238	Sterimol/B3: 4.26819
Sterimol/B4: 10.2951	Sterimol/L: 16.1546

Surface and Volume Properties
Accessible surface: 632.215	Positive charged surface: 353.943	Negative charged surface: 278.272	Volume: 345.125
Hydrophobic surface: 392.409	Hydrophilic surface: 239.806

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.