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MMsINC code: MMs02860825

Type: Neutral
Formula: C₁₀H₁₂INO₃

SMILES:

IC(CNc1cc(O)c(cc1)C(O)=O)C

InChI:

InChI=1/C10H12INO3/c1-6(11)5-12-7-2-3-8(10(14)15)9(13)4-7/h2-4,6,12-13H,5H2,1H3,(H,14,15)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5795 kcal/mol

Physical Properties
Molecular Weight: 321.114 g/mol	logS: -2.92427	SlogP: 2.7457	Reactive groups: 0

Topological Properties
Globularity: 0.0256356	Sterimol/B1: 2.37498	Sterimol/B2: 3.01792	Sterimol/B3: 4.15311
Sterimol/B4: 4.71224	Sterimol/L: 14.022

Surface and Volume Properties
Accessible surface: 452.704	Positive charged surface: 242.319	Negative charged surface: 210.385	Volume: 221
Hydrophobic surface: 288.229	Hydrophilic surface: 164.475

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs02860826
PUBCHEM-ZINC02034990