MMsINC Database Search


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

MMsINC code: MMs02598127

Type: Neutral
Formula: C₂₀H₂₀F₃NO₄

SMILES:

FC(F)(F)c1ccccc1NC(=O)C(OC(=O)COc1cc(C)c(cc1)C)C

InChI:

InChI=1/C20H20F3NO4/c1-12-8-9-15(10-13(12)2)27-11-18(25)28-14(3)19(26)24-17-7-5-4-6-16(17)20(21,22)23/h4-10,14H,11H2,1-3H3,(H,24,26)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.259 kcal/mol

Physical Properties
Molecular Weight: 395.377 g/mol	logS: -6.17146	SlogP: 4.58294	Reactive groups: 1

Topological Properties
Globularity: 0.0243071	Sterimol/B1: 3.19943	Sterimol/B2: 3.87634	Sterimol/B3: 4.16242
Sterimol/B4: 5.66338	Sterimol/L: 20.4246

Surface and Volume Properties
Accessible surface: 666.723	Positive charged surface: 338.074	Negative charged surface: 328.648	Volume: 347.75
Hydrophobic surface: 483.346	Hydrophilic surface: 183.377

Pharmacophoric Properties
Hydrogen bond donors: 1	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.