MMsINC Database Search


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MMsINC code: MMs00932741

Type: Neutral
Formula: C₈H₆I₂O₂

SMILES:

Ic1cc(cc(I)c1O)C(=O)C

InChI:

InChI=1/C8H6I2O2/c1-4(11)5-2-6(9)8(12)7(10)3-5/h2-3,12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3547 kcal/mol

Physical Properties
Molecular Weight: 387.942 g/mol	logS: -3.31824	SlogP: 2.804	Reactive groups: 0

Topological Properties
Globularity: 0.0214816	Sterimol/B1: 2.19363	Sterimol/B2: 2.57158	Sterimol/B3: 5.25979
Sterimol/B4: 5.31188	Sterimol/L: 10.9547

Surface and Volume Properties
Accessible surface: 402.158	Positive charged surface: 125.364	Negative charged surface: 276.794	Volume: 195.375
Hydrophobic surface: 327.443	Hydrophilic surface: 74.715

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.