MMsINC Database Search


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MMsINC code: MMs02285638

Type: Ionized
Formula: C₁₀H₁₇F₆N₂O₃+

SMILES:

FC(F)(F)C(OCC[NH+](C)C)(NC(OCC)=O)C(F)(F)F

InChI:

InChI=1/C10H16F6N2O3/c1-4-20-7(19)17-8(9(11,12)13,10(14,15)16)21-6-5-18(2)3/h4-6H2,1-3H3,(H,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2785 kcal/mol

Physical Properties
Molecular Weight: 327.245 g/mol	logS: -2.40522	SlogP: 1.5543	Reactive groups: 0

Topological Properties
Globularity: 0.231373	Sterimol/B1: 3.34534	Sterimol/B2: 4.26569	Sterimol/B3: 4.92881
Sterimol/B4: 6.06322	Sterimol/L: 11.7348

Surface and Volume Properties
Accessible surface: 482.646	Positive charged surface: 297.505	Negative charged surface: 185.142	Volume: 248.875
Hydrophobic surface: 234.115	Hydrophilic surface: 248.531

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs02285637
NCID-ZINC01644582