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ACROSORGANICS-ZINC03860959

MMsINC code: MMs00015667

Type: Ionized
Formula: C₇H₂I₃O₂-

SMILES:

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

InChI:

InChI=1/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/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)=33.9055 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: 0.0480094	Sterimol/B1: 2.92907	Sterimol/B2: 2.93986	Sterimol/B3: 3.99026
Sterimol/B4: 6.67003	Sterimol/L: 9.56032

Surface and Volume Properties
Accessible surface: 407.637	Positive charged surface: 46.0285	Negative charged surface: 361.608	Volume: 208.75
Hydrophobic surface: 329.563	Hydrophilic surface: 78.074

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:

MMs00015666
ACROSORGANICS-ZINC03860959