MMsINC Database Search


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MMsINC code: MMs00058719

Type: Ionized
Formula: C₁₁H₁₀I₂NO₄-

SMILES:

Ic1cc(cc(I)c1O)CC(NC(=O)C)C(=O)[O-]

InChI:

InChI=1/C11H11I2NO4/c1-5(15)14-9(11(17)18)4-6-2-7(12)10(16)8(13)3-6/h2-3,9,16H,4H2,1H3,(H,14,15)(H,17,18)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3157 kcal/mol

Physical Properties
Molecular Weight: 474.012 g/mol	logS: -3.47722	SlogP: 0.39847	Reactive groups: 0

Topological Properties
Globularity: 0.192154	Sterimol/B1: 2.2322	Sterimol/B2: 3.83949	Sterimol/B3: 5.21868
Sterimol/B4: 7.73562	Sterimol/L: 11.9998

Surface and Volume Properties
Accessible surface: 495.595	Positive charged surface: 165.95	Negative charged surface: 329.645	Volume: 266.5
Hydrophobic surface: 350.141	Hydrophilic surface: 145.454

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

Parent related molecule:

MMs00058718
APOLLO-ZINC04289579