MMsINC Database Search


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

MMsINC code: MMs01482043

Type: Neutral
Formula: C₁₈H₁₇F₃N₂O₆

SMILES:

FC(F)(F)Cn1c(C)c(cc1C)C(=O)COC(=O)COc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C18H17F3N2O6/c1-11-7-13(12(2)22(11)10-18(19,20)21)15(24)8-29-17(25)9-28-16-6-4-3-5-14(16)23(26)27/h3-7H,8-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.456 kcal/mol

Physical Properties
Molecular Weight: 414.336 g/mol	logS: -4.77991	SlogP: 4.06664	Reactive groups: 1

Topological Properties
Globularity: 0.0127963	Sterimol/B1: 2.47176	Sterimol/B2: 2.62495	Sterimol/B3: 3.49247
Sterimol/B4: 6.84885	Sterimol/L: 20.6503

Surface and Volume Properties
Accessible surface: 643.663	Positive charged surface: 312.481	Negative charged surface: 331.182	Volume: 342
Hydrophobic surface: 404.783	Hydrophilic surface: 238.88

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.