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MMsINC code: MMs02473011

Type: Neutral
Formula: C₁₆H₁₃I₂NO₄

SMILES:

Ic1cc(cc(I)c1O)CC(NC(=O)c1ccccc1)C(O)=O

InChI:

InChI=1/C16H13I2NO4/c17-11-6-9(7-12(18)14(11)20)8-13(16(22)23)19-15(21)10-4-2-1-3-5-10/h1-7,13,20H,8H2,(H,19,21)(H,22,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5727 kcal/mol

Physical Properties
Molecular Weight: 537.091 g/mol	logS: -4.97731	SlogP: 3.02707	Reactive groups: 0

Topological Properties
Globularity: 0.1516	Sterimol/B1: 3.82743	Sterimol/B2: 4.87557	Sterimol/B3: 4.91467
Sterimol/B4: 7.97615	Sterimol/L: 14.5692

Surface and Volume Properties
Accessible surface: 592.079	Positive charged surface: 229.412	Negative charged surface: 362.667	Volume: 329.25
Hydrophobic surface: 441.821	Hydrophilic surface: 150.258

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: 1

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Ions/Tautomers related molecules

MMs02473012
NCID-ZINC05543491