MMsINC Database Search


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

MMsINC code: MMs02005163

Type: Neutral
Formula: C₂₀H₁₅IO₂

SMILES:

Ic1ccc(OC(=O)C(c2ccccc2)c2ccccc2)cc1

InChI:

InChI=1/C20H15IO2/c21-17-11-13-18(14-12-17)23-20(22)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.306 kcal/mol

Physical Properties
Molecular Weight: 414.242 g/mol	logS: -6.19439	SlogP: 5.0287	Reactive groups: 0

Topological Properties
Globularity: 0.199608	Sterimol/B1: 2.48629	Sterimol/B2: 3.95684	Sterimol/B3: 4.17062
Sterimol/B4: 8.92876	Sterimol/L: 15.2849

Surface and Volume Properties
Accessible surface: 588.292	Positive charged surface: 263.467	Negative charged surface: 324.824	Volume: 324.375
Hydrophobic surface: 562.502	Hydrophilic surface: 25.79

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.