MMsINC Database Search


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MMsINC code: MMs00016079

Type: Neutral
Formula: C₉H₉I₂NO₃

SMILES:

Ic1cc(cc(I)c1O)CC(N)C(O)=O

InChI:

InChI=1/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0053 kcal/mol

Physical Properties
Molecular Weight: 432.983 g/mol	logS: -2.7282	SlogP: 1.55577	Reactive groups: 0

Topological Properties
Globularity: 0.081612	Sterimol/B1: 2.43476	Sterimol/B2: 3.76565	Sterimol/B3: 4.20296
Sterimol/B4: 6.47354	Sterimol/L: 12.3614

Surface and Volume Properties
Accessible surface: 463.66	Positive charged surface: 181.981	Negative charged surface: 281.679	Volume: 232
Hydrophobic surface: 289.492	Hydrophilic surface: 174.168

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.