MMsINC Database Search


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

MMsINC code: MMs01075164

Type: Neutral
Formula: C₁₀H₇IO₃

SMILES:

Ic1c2OC(=O)C=C(c2ccc1O)C

InChI:

InChI=1/C10H7IO3/c1-5-4-8(13)14-10-6(5)2-3-7(12)9(10)11/h2-4,12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3817 kcal/mol

Physical Properties
Molecular Weight: 302.067 g/mol	logS: -3.73097	SlogP: 2.3191	Reactive groups: 0

Topological Properties
Globularity: 0.0186812	Sterimol/B1: 2.36653	Sterimol/B2: 2.38214	Sterimol/B3: 2.52112
Sterimol/B4: 6.61276	Sterimol/L: 10.7099

Surface and Volume Properties
Accessible surface: 391.842	Positive charged surface: 170.029	Negative charged surface: 221.813	Volume: 191.375
Hydrophobic surface: 292.09	Hydrophilic surface: 99.752

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

Ions/Tautomers related molecules: no related molecules available.