MMsINC Database Search


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

MMsINC code: MMs03808270

Type: Neutral
Formula: C₁₅H₉IO₂

SMILES:

Ic1cc2c(OC(=CC2=O)c2ccccc2)cc1

InChI:

InChI=1/C15H9IO2/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8203 kcal/mol

Physical Properties
Molecular Weight: 348.139 g/mol	logS: -5.54001	SlogP: 3.9074	Reactive groups: 1

Topological Properties
Globularity: 6.64966e-07	Sterimol/B1: 2.35696	Sterimol/B2: 2.35904	Sterimol/B3: 3.64833
Sterimol/B4: 5.2709	Sterimol/L: 16.0983

Surface and Volume Properties
Accessible surface: 477.444	Positive charged surface: 190.646	Negative charged surface: 286.799	Volume: 246.5
Hydrophobic surface: 435.041	Hydrophilic surface: 42.403

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.