MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03782149

Type: Neutral
Formula: C₁₁H₁₂FIN₂O₅

SMILES:

I\C=C\C1=CN(C2OC(CO)C(O)C2F)C(=O)NC1=O

InChI:

InChI=1/C11H12FIN2O5/c12-7-8(17)6(4-16)20-10(7)15-3-5(1-2-13)9(18)14-11(15)19/h1-3,6-8,10,16-17H,4H2,(H,14,18,19)/b2-1+/t6-,7+,8-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2861 kcal/mol

Physical Properties
Molecular Weight: 398.128 g/mol	logS: -2.48831	SlogP: 0.3158	Reactive groups: 0

Topological Properties
Globularity: 0.117358	Sterimol/B1: 3.22887	Sterimol/B2: 3.33289	Sterimol/B3: 3.94347
Sterimol/B4: 4.18329	Sterimol/L: 15.8159

Surface and Volume Properties
Accessible surface: 502.212	Positive charged surface: 253.46	Negative charged surface: 248.752	Volume: 255.375
Hydrophobic surface: 280.272	Hydrophilic surface: 221.94

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.