MMsINC Database Search


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MMsINC code: MMs02501356

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8647 kcal/mol

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

Topological Properties
Globularity: 0.0867801	Sterimol/B1: 2.93278	Sterimol/B2: 4.09777	Sterimol/B3: 4.99787
Sterimol/B4: 6.62653	Sterimol/L: 12.4549

Surface and Volume Properties
Accessible surface: 518.741	Positive charged surface: 310.533	Negative charged surface: 208.208	Volume: 260.375
Hydrophobic surface: 205.649	Hydrophilic surface: 313.092

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.