MMsINC Database Search


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

MMsINC code: MMs02501609

Type: Neutral
Formula: C₁₁H₁₆FIN₂O₅

SMILES:

IC1(C)C(OC)N(C2OC(CO)C(F)C2)C(=O)NC1=O

InChI:

InChI=1/C11H16FIN2O5/c1-11(13)8(17)14-10(18)15(9(11)19-2)7-3-5(12)6(4-16)20-7/h5-7,9,16H,3-4H2,1-2H3,(H,14,17,18)/t5-,6-,7-,9-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.5188 kcal/mol

Physical Properties
Molecular Weight: 402.16 g/mol	logS: -2.68847	SlogP: 0.9896	Reactive groups: 0

Topological Properties
Globularity: 0.293063	Sterimol/B1: 2.21717	Sterimol/B2: 3.58035	Sterimol/B3: 5.4515
Sterimol/B4: 5.8902	Sterimol/L: 12.3308

Surface and Volume Properties
Accessible surface: 483.518	Positive charged surface: 287.409	Negative charged surface: 196.11	Volume: 265.625
Hydrophobic surface: 292.946	Hydrophilic surface: 190.572

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.