MMsINC Database Search


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

MMsINC code: MMs02546232

Type: Neutral
Formula: C₁₃H₉IO

SMILES:

Ic1ccccc1C(=O)c1ccccc1

InChI:

InChI=1/C13H9IO/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8642 kcal/mol

Physical Properties
Molecular Weight: 308.118 g/mol	logS: -4.44921	SlogP: 3.5222	Reactive groups: 0

Topological Properties
Globularity: 0.138371	Sterimol/B1: 3.00799	Sterimol/B2: 3.0604	Sterimol/B3: 5.14729
Sterimol/B4: 5.62497	Sterimol/L: 12.3354

Surface and Volume Properties
Accessible surface: 421.173	Positive charged surface: 178.823	Negative charged surface: 242.35	Volume: 219
Hydrophobic surface: 391.578	Hydrophilic surface: 29.595

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.