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PUBCHEM-ZINC04086461

MMsINC code: MMs03089091

Type: Ionized
Formula: C₇H₂I₃O₂-

SMILES:

Ic1cc(I)c(I)cc1C(=O)[O-]

InChI:

InChI=1/C7H3I3O2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5412 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 498.803 g/mol	logS: -4.58929	SlogP: 1.8639	Reactive groups: 0

Topological Properties
Globularity: 0.0359097	Sterimol/B1: 2.80213	Sterimol/B2: 2.81583	Sterimol/B3: 3.90975
Sterimol/B4: 6.46387	Sterimol/L: 11.1321

Surface and Volume Properties
Accessible surface: 408.186	Positive charged surface: 48.7893	Negative charged surface: 359.397	Volume: 208
Hydrophobic surface: 328.475	Hydrophilic surface: 79.711

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

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Parent related molecule:

MMs03089090
PUBCHEM-ZINC04086461