MMsINC Database Search


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

MMsINC code: MMs02896018

Type: Neutral
Formula: C₁₂H₁₂INO₅

SMILES:

ICC(=O)Nc1cc(cc(c1)C(OC)=O)C(OC)=O

InChI:

InChI=1/C12H12INO5/c1-18-11(16)7-3-8(12(17)19-2)5-9(4-7)14-10(15)6-13/h3-5H,6H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8189 kcal/mol

Physical Properties
Molecular Weight: 377.134 g/mol	logS: -4.1587	SlogP: 1.6333	Reactive groups: 1

Topological Properties
Globularity: 0.0252668	Sterimol/B1: 1.969	Sterimol/B2: 2.50355	Sterimol/B3: 3.46299
Sterimol/B4: 9.52107	Sterimol/L: 15.6989

Surface and Volume Properties
Accessible surface: 535.306	Positive charged surface: 325.645	Negative charged surface: 209.662	Volume: 258.75
Hydrophobic surface: 413.707	Hydrophilic surface: 121.599

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.