MMsINC Database Search


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MMsINC code: MMs02406777

Type: Neutral
Formula: C₁₄H₁₀I₂O₃

SMILES:

Ic1cc(cc(I)c1O)Cc1ccccc1C(O)=O

InChI:

InChI=1/C14H10I2O3/c15-11-6-8(7-12(16)13(11)17)5-9-3-1-2-4-10(9)14(18)19/h1-4,6-7,17H,5H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1717 kcal/mol

Physical Properties
Molecular Weight: 480.039 g/mol	logS: -5.09175	SlogP: 3.89037	Reactive groups: 0

Topological Properties
Globularity: 0.129168	Sterimol/B1: 2.47317	Sterimol/B2: 5.11978	Sterimol/B3: 5.43798
Sterimol/B4: 6.57053	Sterimol/L: 13.2933

Surface and Volume Properties
Accessible surface: 517.745	Positive charged surface: 201.83	Negative charged surface: 315.916	Volume: 280.125
Hydrophobic surface: 400.837	Hydrophilic surface: 116.908

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

MMs02406778
NCID-ZINC04792453