MMsINC Database Search


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MMsINC code: MMs02508487

Type: Neutral
Formula: C₁₄H₁₂I₂O₄

SMILES:

Ic1cc(cc(I)c1Oc1ccc(O)cc1)C(O)CO

InChI:

InChI=1/C14H12I2O4/c15-11-5-8(13(19)7-17)6-12(16)14(11)20-10-3-1-9(18)2-4-10/h1-6,13,17-19H,7H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5141 kcal/mol

Physical Properties
Molecular Weight: 498.054 g/mol	logS: -4.35716	SlogP: 3.5149	Reactive groups: 0

Topological Properties
Globularity: 0.101852	Sterimol/B1: 4.09263	Sterimol/B2: 4.17741	Sterimol/B3: 4.96913
Sterimol/B4: 5.72128	Sterimol/L: 14.4296

Surface and Volume Properties
Accessible surface: 540.663	Positive charged surface: 242.852	Negative charged surface: 297.81	Volume: 294.75
Hydrophobic surface: 395.339	Hydrophilic surface: 145.324

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.