MMsINC Database Search


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

MMsINC code: MMs02448660

Type: Neutral
Formula: C₁₂H₁₉IO₅

SMILES:

ICC1OC2OC(OC2C2OC(OC12)(C)C)(C)C

InChI:

InChI=1/C12H19IO5/c1-11(2)15-7-6(5-13)14-10-9(8(7)16-11)17-12(3,4)18-10/h6-10H,5H2,1-4H3/t6-,7-,8-,9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4679 kcal/mol

Physical Properties
Molecular Weight: 370.183 g/mol	logS: -3.86002	SlogP: 1.8179	Reactive groups: 1

Topological Properties
Globularity: 0.188896	Sterimol/B1: 2.43754	Sterimol/B2: 2.63055	Sterimol/B3: 4.88106
Sterimol/B4: 8.9203	Sterimol/L: 11.9292

Surface and Volume Properties
Accessible surface: 497.496	Positive charged surface: 285.665	Negative charged surface: 211.832	Volume: 265.75
Hydrophobic surface: 371.612	Hydrophilic surface: 125.884

Pharmacophoric Properties
Hydrogen bond donors: 0	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.