MMsINC Database Search


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MMsINC code: MMs03195455

Type: Ionized
Formula: C₁₆H₁₁INO₄-

SMILES:

Ic1ccccc1C(=O)N\C(=C/c1ccc(O)cc1)\C(=O)[O-]

InChI:

InChI=1/C16H12INO4/c17-13-4-2-1-3-12(13)15(20)18-14(16(21)22)9-10-5-7-11(19)8-6-10/h1-9,19H,(H,18,20)(H,21,22)/p-1/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0417 kcal/mol

Physical Properties
Molecular Weight: 408.171 g/mol	logS: -4.75614	SlogP: 1.5176	Reactive groups: 0

Topological Properties
Globularity: 0.0708963	Sterimol/B1: 2.75994	Sterimol/B2: 3.98635	Sterimol/B3: 4.32681
Sterimol/B4: 6.00296	Sterimol/L: 17.0478

Surface and Volume Properties
Accessible surface: 554.3	Positive charged surface: 226.527	Negative charged surface: 327.773	Volume: 293.625
Hydrophobic surface: 404.87	Hydrophilic surface: 149.43

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs03195454
PUBCHEM-ZINC05061653