MMsINC Database Search


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MMsINC code: MMs03909351

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)=78.7299 kcal/mol

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

Topological Properties
Globularity: 0.171204	Sterimol/B1: 2.87751	Sterimol/B2: 4.12148	Sterimol/B3: 6.19425
Sterimol/B4: 7.05947	Sterimol/L: 12.1369

Surface and Volume Properties
Accessible surface: 538.859	Positive charged surface: 225.784	Negative charged surface: 313.075	Volume: 292.75
Hydrophobic surface: 380.621	Hydrophilic surface: 158.238

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:

MMs03909350
PUBCHEM-ZINC07002125