MMsINC Database Search


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MMsINC code: MMs03536925

Type: Neutral
Formula: C₁₀H₁₁F₃N₂O₆

SMILES:

FC(F)(F)C1=CN(C2OC(CO)C(O)C2O)C(=O)NC1=O

InChI:

InChI=1/C10H11F3N2O6/c11-10(12,13)3-1-15(9(20)14-7(3)19)8-6(18)5(17)4(2-16)21-8/h1,4-6,8,16-18H,2H2,(H,14,19,20)/t4-,5-,6-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9557 kcal/mol

Physical Properties
Molecular Weight: 312.2 g/mol	logS: -0.96423	SlogP: -1.1567	Reactive groups: 0

Topological Properties
Globularity: 0.120814	Sterimol/B1: 2.90509	Sterimol/B2: 3.65862	Sterimol/B3: 3.837
Sterimol/B4: 4.60133	Sterimol/L: 13.0751

Surface and Volume Properties
Accessible surface: 458.048	Positive charged surface: 246.317	Negative charged surface: 211.731	Volume: 223.875
Hydrophobic surface: 111.854	Hydrophilic surface: 346.194

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.