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ALFAAESAR-ZINC04099416

MMsINC code: MMs00024515

Type: Neutral
Formula: C₇H₄I₂O₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3589 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 389.914 g/mol	logS: -2.97537	SlogP: 2.2996	Reactive groups: 0

Topological Properties
Globularity: 0.00734339	Sterimol/B1: 2.26895	Sterimol/B2: 2.4664	Sterimol/B3: 3.89356
Sterimol/B4: 6.82159	Sterimol/L: 10.4013

Surface and Volume Properties
Accessible surface: 390.578	Positive charged surface: 116.485	Negative charged surface: 274.094	Volume: 184.625
Hydrophobic surface: 260.039	Hydrophilic surface: 130.539

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00024516
ALFAAESAR-ZINC04099416