MMsINC Database Search


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MMsINC code: MMs02501358

Type: Neutral
Formula: C₁₂H₁₅F₃N₂O₆

SMILES:

FC(F)(F)COCC1=CN(C2OC(CO)C(O)C2)C(=O)NC1=O

InChI:

InChI=1/C12H15F3N2O6/c13-12(14,15)5-22-4-6-2-17(11(21)16-10(6)20)9-1-7(19)8(3-18)23-9/h2,7-9,18-19H,1,3-5H2,(H,16,20,21)/t7-,8+,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7578 kcal/mol

Physical Properties
Molecular Weight: 340.254 g/mol	logS: -1.51118	SlogP: -0.1109	Reactive groups: 0

Topological Properties
Globularity: 0.0616832	Sterimol/B1: 2.87931	Sterimol/B2: 3.35639	Sterimol/B3: 4.99405
Sterimol/B4: 6.68822	Sterimol/L: 13.1745

Surface and Volume Properties
Accessible surface: 521.965	Positive charged surface: 307.09	Negative charged surface: 214.876	Volume: 262.625
Hydrophobic surface: 202.723	Hydrophilic surface: 319.242

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.