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MMsINC code: MMs02305827

Type: Neutral
Formula: C₁₄H₉IO₃

SMILES:

Ic1ccc(cc1)C(=O)c1ccccc1C(O)=O

InChI:

InChI=1/C14H9IO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6919 kcal/mol

Physical Properties
Molecular Weight: 352.127 g/mol	logS: -4.41861	SlogP: 3.2204	Reactive groups: 0

Topological Properties
Globularity: 0.182018	Sterimol/B1: 2.64126	Sterimol/B2: 3.76094	Sterimol/B3: 4.63743
Sterimol/B4: 6.7035	Sterimol/L: 13.9136

Surface and Volume Properties
Accessible surface: 467.153	Positive charged surface: 190.18	Negative charged surface: 276.974	Volume: 245.5
Hydrophobic surface: 362.327	Hydrophilic surface: 104.826

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02305828
NCID-ZINC01669764