MMsINC Database Search


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MMsINC code: MMs01862462

Type: Ionized
Formula: C₉H₅INO₂-

SMILES:

Ic1cc2cc([nH]c2cc1)C(=O)[O-]

InChI:

InChI=1/C9H6INO2/c10-6-1-2-7-5(3-6)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)=14.416 kcal/mol

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

Topological Properties
Globularity: 8.96262e-09	Sterimol/B1: 2.35767	Sterimol/B2: 2.35833	Sterimol/B3: 3.19991
Sterimol/B4: 4.76467	Sterimol/L: 12.6865

Surface and Volume Properties
Accessible surface: 376.225	Positive charged surface: 119.842	Negative charged surface: 250.848	Volume: 177.375
Hydrophobic surface: 258.687	Hydrophilic surface: 117.538

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:

MMs01862461
IBS-ZINC02432858