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ACROSORGANICS-ZINC03860382

MMsINC code: MMs00015375

Type: Ionized
Formula: C₇H₃I₂O₃-

SMILES:

Ic1cc(I)cc(C(=O)[O-])c1O

InChI:

InChI=1/C7H4I2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.59426 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 388.906 g/mol	logS: -3.23582	SlogP: 0.9649	Reactive groups: 0

Topological Properties
Globularity: 1.79361e-08	Sterimol/B1: 2.35786	Sterimol/B2: 2.3582	Sterimol/B3: 3.39526
Sterimol/B4: 7.09696	Sterimol/L: 10.2759

Surface and Volume Properties
Accessible surface: 374.69	Positive charged surface: 73.5412	Negative charged surface: 301.148	Volume: 180.875
Hydrophobic surface: 266.491	Hydrophilic surface: 108.199

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00015374
ACROSORGANICS-ZINC03860382