MMsINC Database Search


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MMsINC code: MMs02445067

Type: Ionized
Formula: C₁₄H₆I₂O₄-2

SMILES:

Ic1cc(ccc1-c1ccc(cc1I)C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C14H8I2O4/c15-11-5-7(13(17)18)1-3-9(11)10-4-2-8(14(19)20)6-12(10)16/h1-6H,(H,17,18)(H,19,20)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9201 kcal/mol

Physical Properties
Molecular Weight: 492.006 g/mol	logS: -6.254	SlogP: 1.2898	Reactive groups: 0

Topological Properties
Globularity: 0.1061	Sterimol/B1: 2.20155	Sterimol/B2: 3.68494	Sterimol/B3: 5.44285
Sterimol/B4: 5.49842	Sterimol/L: 15.073

Surface and Volume Properties
Accessible surface: 510.477	Positive charged surface: 139.621	Negative charged surface: 370.857	Volume: 280.875
Hydrophobic surface: 328.009	Hydrophilic surface: 182.468

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs02445066
NCID-ZINC05159812