MMsINC Database Search


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

MMsINC code: MMs01304762

Type: Neutral
Formula: C₁₀H₉IO₄

SMILES:

Ic1cccc(C(OC)=O)c1C(OC)=O

InChI:

InChI=1/C10H9IO4/c1-14-9(12)6-4-3-5-7(11)8(6)10(13)15-2/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2014 kcal/mol

Physical Properties
Molecular Weight: 320.082 g/mol	logS: -3.13986	SlogP: 1.8644	Reactive groups: 0

Topological Properties
Globularity: 0.0543729	Sterimol/B1: 2.83812	Sterimol/B2: 3.2401	Sterimol/B3: 3.93955
Sterimol/B4: 6.73692	Sterimol/L: 12.4515

Surface and Volume Properties
Accessible surface: 430.573	Positive charged surface: 252.094	Negative charged surface: 178.479	Volume: 212.625
Hydrophobic surface: 376.356	Hydrophilic surface: 54.217

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.