MMsINC Database Search


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MMsINC code: MMs03915632

Type: Neutral
Formula: C₁₁H₉I₃N₂O₄

SMILES:

Ic1c(C(O)=O)c(I)c(NC(=O)C)c(I)c1NC(=O)C

InChI:

InChI=1/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.959 kcal/mol

Physical Properties
Molecular Weight: 613.915 g/mol	logS: -4.74774	SlogP: 3.1154	Reactive groups: 0

Topological Properties
Globularity: 0.0613368	Sterimol/B1: 2.90739	Sterimol/B2: 3.54099	Sterimol/B3: 3.6927
Sterimol/B4: 8.0343	Sterimol/L: 13.7737

Surface and Volume Properties
Accessible surface: 526.1	Positive charged surface: 190.391	Negative charged surface: 335.71	Volume: 300
Hydrophobic surface: 384.76	Hydrophilic surface: 141.34

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03915633
SIAL-ZINC04097476