MMsINC Database Search


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MMsINC code: MMs00734138

Type: Ionized
Formula: C₁₅H₁₁INO₃-

SMILES:

Ic1cc(ccc1)C(=O)Nc1ccc(cc1)CC(=O)[O-]

InChI:

InChI=1/C15H12INO3/c16-12-3-1-2-11(9-12)15(20)17-13-6-4-10(5-7-13)8-14(18)19/h1-7,9H,8H2,(H,17,20)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4151 kcal/mol

Physical Properties
Molecular Weight: 380.161 g/mol	logS: -4.63771	SlogP: 1.83587	Reactive groups: 0

Topological Properties
Globularity: 0.0317772	Sterimol/B1: 2.57137	Sterimol/B2: 2.91916	Sterimol/B3: 4.08746
Sterimol/B4: 6.46212	Sterimol/L: 15.9158

Surface and Volume Properties
Accessible surface: 528.202	Positive charged surface: 213.306	Negative charged surface: 314.896	Volume: 272
Hydrophobic surface: 402.739	Hydrophilic surface: 125.463

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00734137
CHEMBRIDGE-ZINC02881494