MMsINC Database Search


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

MMsINC code: MMs02356140

Type: Ionized
Formula: C₉H₇INO₃-

SMILES:

ICC(=O)Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C9H8INO3/c10-5-8(12)11-7-3-1-6(2-4-7)9(13)14/h1-4H,5H2,(H,11,12)(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1407 kcal/mol

Physical Properties
Molecular Weight: 304.063 g/mol	logS: -3.62509	SlogP: 0.4236	Reactive groups: 1

Topological Properties
Globularity: 0.0244407	Sterimol/B1: 2.26117	Sterimol/B2: 2.4739	Sterimol/B3: 4.16702
Sterimol/B4: 4.98877	Sterimol/L: 13.5743

Surface and Volume Properties
Accessible surface: 410.219	Positive charged surface: 152.708	Negative charged surface: 257.511	Volume: 194.75
Hydrophobic surface: 280.228	Hydrophilic surface: 129.991

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02356139
NCID-ZINC01733755