MMsINC Database Search


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MMsINC code: MMs03384548

Type: Ionized
Formula: C₈H₅I₂O₃-

SMILES:

Ic1cc(cc(I)c1O)CC(=O)[O-]

InChI:

InChI=1/C8H6I2O3/c9-5-1-4(3-7(11)12)2-6(10)8(5)13/h1-2,13H,3H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4962 kcal/mol

Physical Properties
Molecular Weight: 402.933 g/mol	logS: -3.29729	SlogP: 0.89377	Reactive groups: 0

Topological Properties
Globularity: 0.0792882	Sterimol/B1: 2.48838	Sterimol/B2: 3.36137	Sterimol/B3: 4.31043
Sterimol/B4: 6.5052	Sterimol/L: 10.2743

Surface and Volume Properties
Accessible surface: 408.277	Positive charged surface: 103.354	Negative charged surface: 304.923	Volume: 198.25
Hydrophobic surface: 291.8	Hydrophilic surface: 116.477

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs03384547
PUBCHEM-ZINC05783949