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NCID-ZINC01760332

MMsINC code: MMs02366891

Type: Ionized
Formula: C₇H₅INO₂-

SMILES:

Ic1cc(ccc1N)C(=O)[O-]

InChI:

InChI=1/C7H6INO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,9H2,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1257 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 262.026 g/mol	logS: -2.32713	SlogP: 0.2369	Reactive groups: 0

Topological Properties
Globularity: 1.75498e-08	Sterimol/B1: 2.3579	Sterimol/B2: 2.3581	Sterimol/B3: 2.52513
Sterimol/B4: 6.50899	Sterimol/L: 10.1189

Surface and Volume Properties
Accessible surface: 344.023	Positive charged surface: 121.573	Negative charged surface: 222.451	Volume: 157.625
Hydrophobic surface: 202.697	Hydrophilic surface: 141.326

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

search links for this molecule:

Parent related molecule:

MMs02366890
NCID-ZINC01760332