MMsINC Database Search


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MMsINC code: MMs02861462

Type: Ionized
Formula: C₈H₇INO₃-

SMILES:

Ic1cc(ccc1O)C(N)C(=O)[O-]

InChI:

InChI=1/C8H8INO3/c9-5-3-4(1-2-6(5)11)7(10)8(12)13/h1-3,7,11H,10H2,(H,12,13)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8706 kcal/mol

Physical Properties
Molecular Weight: 292.052 g/mol	logS: -1.93566	SlogP: -0.158	Reactive groups: 0

Topological Properties
Globularity: 0.110397	Sterimol/B1: 2.4698	Sterimol/B2: 3.42465	Sterimol/B3: 3.81246
Sterimol/B4: 6.75692	Sterimol/L: 10.9516

Surface and Volume Properties
Accessible surface: 377.579	Positive charged surface: 140.611	Negative charged surface: 236.968	Volume: 180
Hydrophobic surface: 207.914	Hydrophilic surface: 169.665

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02861461
PUBCHEM-ZINC02036844