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CHEMSTAR-ZINC04014502

MMsINC code: MMs01086533

Type: Ionized
Formula: C₇H₃I₂O₂-

SMILES:

Ic1cc(cc(I)c1)C(=O)[O-]

InChI:

InChI=1/C7H4I2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7666 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 372.907 g/mol	logS: -3.59777	SlogP: 1.2593	Reactive groups: 0

Topological Properties
Globularity: 3.35827e-08	Sterimol/B1: 2.35749	Sterimol/B2: 2.35872	Sterimol/B3: 4.15625
Sterimol/B4: 6.57256	Sterimol/L: 9.41152

Surface and Volume Properties
Accessible surface: 375.973	Positive charged surface: 66.2226	Negative charged surface: 309.75	Volume: 175.375
Hydrophobic surface: 287.794	Hydrophilic surface: 88.179

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:

MMs01086532
CHEMSTAR-ZINC04014502