MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03089101

Type: Ionized
Formula: C₁₂H₈INO₂

SMILES:

[I+](c1cnccc1C(=O)[O-])c1ccccc1

InChI:

InChI=1/C12H8INO2/c15-12(16)10-6-7-14-8-11(10)13-9-4-2-1-3-5-9/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9219 kcal/mol

Physical Properties
Molecular Weight: 325.105 g/mol	logS: -3.04159	SlogP: -2.4265	Reactive groups: 0

Topological Properties
Globularity: 0.156466	Sterimol/B1: 2.38551	Sterimol/B2: 4.17977	Sterimol/B3: 4.67585
Sterimol/B4: 5.66309	Sterimol/L: 11.3907

Surface and Volume Properties
Accessible surface: 424.131	Positive charged surface: 203.92	Negative charged surface: 220.211	Volume: 222.75
Hydrophobic surface: 340.69	Hydrophilic surface: 83.441

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

MMs03089100
PUBCHEM-ZINC04086540