MMsINC Database Search


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

MMsINC code: MMs00005933

Type: Neutral
Formula: C₈H₇IO

SMILES:

Ic1ccc(cc1)C(=O)C

InChI:

InChI=1/C8H7IO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6044 kcal/mol

Physical Properties
Molecular Weight: 246.047 g/mol	logS: -2.68867	SlogP: 2.4938	Reactive groups: 0

Topological Properties
Globularity: 0.01836	Sterimol/B1: 2.37473	Sterimol/B2: 2.37538	Sterimol/B3: 3.4916
Sterimol/B4: 4.23579	Sterimol/L: 12.0241

Surface and Volume Properties
Accessible surface: 348.027	Positive charged surface: 134.42	Negative charged surface: 213.607	Volume: 160.625
Hydrophobic surface: 307.841	Hydrophilic surface: 40.186

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.