MMsINC Database Search


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MMsINC code: MMs02861464

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9918 kcal/mol

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

Topological Properties
Globularity: 0.108471	Sterimol/B1: 2.46766	Sterimol/B2: 3.26211	Sterimol/B3: 4.07486
Sterimol/B4: 6.74495	Sterimol/L: 10.308

Surface and Volume Properties
Accessible surface: 381.864	Positive charged surface: 140.124	Negative charged surface: 241.741	Volume: 181.625
Hydrophobic surface: 209.867	Hydrophilic surface: 171.997

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:

MMs02861463
PUBCHEM-ZINC02036845