MMsINC Database Search


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

MMsINC code: MMs00761265

Type: Neutral
Formula: C₁₆H₁₅IO₂

SMILES:

Ic1ccccc1C(Oc1ccc(cc1)C(C)C)=O

InChI:

InChI=1/C16H15IO2/c1-11(2)12-7-9-13(10-8-12)19-16(18)14-5-3-4-6-15(14)17/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6175 kcal/mol

Physical Properties
Molecular Weight: 366.198 g/mol	logS: -5.99482	SlogP: 4.6338	Reactive groups: 0

Topological Properties
Globularity: 0.0493594	Sterimol/B1: 2.73164	Sterimol/B2: 3.421	Sterimol/B3: 3.60008
Sterimol/B4: 6.57019	Sterimol/L: 16.4348

Surface and Volume Properties
Accessible surface: 532.864	Positive charged surface: 273.264	Negative charged surface: 259.6	Volume: 279.125
Hydrophobic surface: 476.069	Hydrophilic surface: 56.795

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.