MMsINC Database Search


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

MMsINC code: MMs01434163

Type: Neutral
Formula: C₁₉H₁₆F₃NO₅

SMILES:

FC(F)(F)CNC(=O)COC(=O)c1ccc(cc1)-c1ccc(OC(=O)C)cc1

InChI:

InChI=1/C19H16F3NO5/c1-12(24)28-16-8-6-14(7-9-16)13-2-4-15(5-3-13)18(26)27-10-17(25)23-11-19(20,21)22/h2-9H,10-11H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.709 kcal/mol

Physical Properties
Molecular Weight: 395.333 g/mol	logS: -5.80207	SlogP: 3.5341	Reactive groups: 0

Topological Properties
Globularity: 0.00883959	Sterimol/B1: 2.52179	Sterimol/B2: 2.711	Sterimol/B3: 3.17138
Sterimol/B4: 5.97146	Sterimol/L: 22.7927

Surface and Volume Properties
Accessible surface: 659.836	Positive charged surface: 313.08	Negative charged surface: 335.848	Volume: 334.75
Hydrophobic surface: 417.626	Hydrophilic surface: 242.21

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.