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NCID-ZINC01579086

MMsINC code: MMs02236949

Type: Ionized
Formula: C₈H₇INO₂-

SMILES:

Ic1cc(ccc1NC)C(=O)[O-]

InChI:

InChI=1/C8H8INO2/c1-10-7-3-2-5(8(11)12)4-6(7)9/h2-4,10H,1H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1654 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 276.053 g/mol	logS: -2.40271	SlogP: 0.6964	Reactive groups: 0

Topological Properties
Globularity: 0.0133262	Sterimol/B1: 2.37813	Sterimol/B2: 2.37919	Sterimol/B3: 3.23333
Sterimol/B4: 6.22878	Sterimol/L: 11.7337

Surface and Volume Properties
Accessible surface: 375.068	Positive charged surface: 166.32	Negative charged surface: 208.748	Volume: 176.375
Hydrophobic surface: 274.337	Hydrophilic surface: 100.731

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

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Parent related molecule:

MMs02236948
NCID-ZINC01579086