MMsINC Database Search


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MMsINC code: MMs01726903

Type: Neutral
Formula: C₁₅H₁₁I₄NO₄

SMILES:

Ic1cc(cc(I)c1Oc1cc(I)c(O)c(I)c1)CC(N)C(O)=O

InChI:

InChI=1/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5301 kcal/mol

Physical Properties
Molecular Weight: 776.872 g/mol	logS: -6.49395	SlogP: 4.55727	Reactive groups: 0

Topological Properties
Globularity: 0.0974169	Sterimol/B1: 2.85232	Sterimol/B2: 4.19849	Sterimol/B3: 6.55179
Sterimol/B4: 7.05496	Sterimol/L: 17.5753

Surface and Volume Properties
Accessible surface: 650.327	Positive charged surface: 190.583	Negative charged surface: 459.744	Volume: 380.375
Hydrophobic surface: 485.012	Hydrophilic surface: 165.315

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.