MMsINC Database Search


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

MMsINC code: MMs02544444

Type: Neutral
Formula: C₁₂H₉IO

SMILES:

Ic1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C12H9IO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9898 kcal/mol

Physical Properties
Molecular Weight: 296.107 g/mol	logS: -4.15911	SlogP: 4.0835	Reactive groups: 0

Topological Properties
Globularity: 0.130323	Sterimol/B1: 3.11407	Sterimol/B2: 3.60315	Sterimol/B3: 3.66867
Sterimol/B4: 4.75213	Sterimol/L: 13.9178

Surface and Volume Properties
Accessible surface: 420.825	Positive charged surface: 179.516	Negative charged surface: 241.308	Volume: 210.125
Hydrophobic surface: 420.825	Hydrophilic surface: 0

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.