MMsINC Database Search


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MMsINC code: MMs02861202

Type: Ionized
Formula: C₈H₅INO₅-

SMILES:

Ic1cc(cc([N+](=O)[O-])c1O)CC(=O)[O-]

InChI:

InChI=1/C8H6INO5/c9-5-1-4(3-7(11)12)2-6(8(5)13)10(14)15/h1-2,13H,3H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3671 kcal/mol

Physical Properties
Molecular Weight: 322.034 g/mol	logS: -3.096	SlogP: 0.19737	Reactive groups: 0

Topological Properties
Globularity: 0.0705355	Sterimol/B1: 2.35418	Sterimol/B2: 3.37953	Sterimol/B3: 3.71802
Sterimol/B4: 7.07237	Sterimol/L: 10.7886

Surface and Volume Properties
Accessible surface: 397.242	Positive charged surface: 115.63	Negative charged surface: 281.611	Volume: 187.25
Hydrophobic surface: 207.723	Hydrophilic surface: 189.519

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:

MMs02861201
PUBCHEM-ZINC02035965