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ACROSORGANICS-ZINC03860801

MMsINC code: MMs00015565

Type: Ionized
Formula: C₇H₂I₃O₂-

SMILES:

Ic1c(I)cc(cc1I)C(=O)[O-]

InChI:

InChI=1/C7H3I3O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/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)=35.6629 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: 2.7125e-08	Sterimol/B1: 2.35764	Sterimol/B2: 2.35888	Sterimol/B3: 4.29984
Sterimol/B4: 6.70316	Sterimol/L: 11.2336

Surface and Volume Properties
Accessible surface: 403.478	Positive charged surface: 57.0581	Negative charged surface: 346.42	Volume: 207.875
Hydrophobic surface: 315.003	Hydrophilic surface: 88.475

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:

MMs00015564
ACROSORGANICS-ZINC03860801