MMsINC Database Search


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

MMsINC code: MMs02340634

Type: Ionized
Formula: C₉H₆INO₄-2

SMILES:

Ic1cc(C(=O)[O-])c(NCC(=O)[O-])cc1

InChI:

InChI=1/C9H8INO4/c10-5-1-2-7(11-4-8(12)13)6(3-5)9(14)15/h1-3,11H,4H2,(H,12,13)(H,14,15)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0335 kcal/mol

Physical Properties
Molecular Weight: 319.054 g/mol	logS: -2.659	SlogP: -1.1835	Reactive groups: 0

Topological Properties
Globularity: 0.0119532	Sterimol/B1: 2.37315	Sterimol/B2: 2.37394	Sterimol/B3: 2.53673
Sterimol/B4: 6.82077	Sterimol/L: 13.7206

Surface and Volume Properties
Accessible surface: 408.483	Positive charged surface: 135.53	Negative charged surface: 272.953	Volume: 199.25
Hydrophobic surface: 233.617	Hydrophilic surface: 174.866

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs02340633
NCID-ZINC01714508