MMsINC Database Search


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MMsINC code: MMs00777984

Type: Ionized
Formula: C₁₅H₁₁INO₃-

SMILES:

Ic1ccc(NC(=O)c2ccccc2C)cc1C(=O)[O-]

InChI:

InChI=1/C15H12INO3/c1-9-4-2-3-5-11(9)14(18)17-10-6-7-13(16)12(8-10)15(19)20/h2-8H,1H3,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2769 kcal/mol

Physical Properties
Molecular Weight: 380.161 g/mol	logS: -5.05016	SlogP: 2.21542	Reactive groups: 0

Topological Properties
Globularity: 0.0664732	Sterimol/B1: 2.15127	Sterimol/B2: 2.27585	Sterimol/B3: 4.80867
Sterimol/B4: 6.2091	Sterimol/L: 16.1466

Surface and Volume Properties
Accessible surface: 520.388	Positive charged surface: 204.858	Negative charged surface: 315.531	Volume: 272.625
Hydrophobic surface: 407.668	Hydrophilic surface: 112.72

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:

MMs00777983
CHEMBRIDGE-ZINC04700974