MMsINC Database Search


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MMsINC code: MMs02501364

Type: Neutral
Formula: C₁₁H₁₃F₃N₂O₇

SMILES:

FC(F)(F)COC1=CN(C2OC(CO)C(O)C2O)C(=O)NC1=O

InChI:

InChI=1/C11H13F3N2O7/c12-11(13,14)3-22-4-1-16(10(21)15-8(4)20)9-7(19)6(18)5(2-17)23-9/h1,5-7,9,17-19H,2-3H2,(H,15,20,21)/t5-,6+,7+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5135 kcal/mol

Physical Properties
Molecular Weight: 342.226 g/mol	logS: -1.04105	SlogP: -1.1826	Reactive groups: 0

Topological Properties
Globularity: 0.103322	Sterimol/B1: 2.98498	Sterimol/B2: 3.82593	Sterimol/B3: 4.93792
Sterimol/B4: 5.82917	Sterimol/L: 12.4264

Surface and Volume Properties
Accessible surface: 502.133	Positive charged surface: 282.487	Negative charged surface: 219.646	Volume: 250.875
Hydrophobic surface: 148.431	Hydrophilic surface: 353.702

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.