MMsINC Database Search


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

MMsINC code: MMs02310634

Type: Neutral
Formula: C₈H₅IO₄

SMILES:

Ic1cc(C(O)=O)c(cc1)C(O)=O

InChI:

InChI=1/C8H5IO4/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3H,(H,10,11)(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5519 kcal/mol

Physical Properties
Molecular Weight: 292.028 g/mol	logS: -2.3152	SlogP: 1.6876	Reactive groups: 0

Topological Properties
Globularity: 0.0285231	Sterimol/B1: 2.38895	Sterimol/B2: 2.87827	Sterimol/B3: 3.10257
Sterimol/B4: 5.76844	Sterimol/L: 11.0393

Surface and Volume Properties
Accessible surface: 375.069	Positive charged surface: 150.604	Negative charged surface: 224.466	Volume: 172.625
Hydrophobic surface: 205.322	Hydrophilic surface: 169.747

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02310635
NCID-ZINC01675303