MMsINC Database Search


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MMsINC code: MMs01836913

Type: Ionized
Formula: C₉H₅INO₂-

SMILES:

Ic1c2cc([nH]c2ccc1)C(=O)[O-]

InChI:

InChI=1/C9H6INO2/c10-6-2-1-3-7-5(6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.9912 kcal/mol

Physical Properties
Molecular Weight: 286.048 g/mol	logS: -3.04907	SlogP: 1.136	Reactive groups: 0

Topological Properties
Globularity: 1.05936e-08	Sterimol/B1: 2.35784	Sterimol/B2: 2.35816	Sterimol/B3: 3.20748
Sterimol/B4: 6.62175	Sterimol/L: 10.9468

Surface and Volume Properties
Accessible surface: 374.109	Positive charged surface: 122.211	Negative charged surface: 246.087	Volume: 177.875
Hydrophobic surface: 256.05	Hydrophilic surface: 118.059

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

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:

MMs01836912
IBS-ZINC02339660