MMsINC Database Search


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

MMsINC code: MMs02240685

Type: Neutral
Formula: C₉H₉IO₂

SMILES:

ICC(OCc1ccccc1)=O

InChI:

InChI=1/C9H9IO2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8585 kcal/mol

Physical Properties
Molecular Weight: 276.073 g/mol	logS: -3.57488	SlogP: 2.4312	Reactive groups: 1

Topological Properties
Globularity: 0.0907801	Sterimol/B1: 2.53735	Sterimol/B2: 3.57982	Sterimol/B3: 3.61745
Sterimol/B4: 3.61833	Sterimol/L: 14.1073

Surface and Volume Properties
Accessible surface: 413.19	Positive charged surface: 192.539	Negative charged surface: 220.651	Volume: 188.125
Hydrophobic surface: 370.199	Hydrophilic surface: 42.991

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.