MMsINC Database Search


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MMsINC code: MMs00498198

Type: Ionized
Formula: C₁₁H₉INO₃-

SMILES:

Ic1ccc(N2CC(CC2=O)C(=O)[O-])cc1

InChI:

InChI=1/C11H10INO3/c12-8-1-3-9(4-2-8)13-6-7(11(15)16)5-10(13)14/h1-4,7H,5-6H2,(H,15,16)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7319 kcal/mol

Physical Properties
Molecular Weight: 330.101 g/mol	logS: -2.51603	SlogP: 0.394	Reactive groups: 0

Topological Properties
Globularity: 0.0300941	Sterimol/B1: 2.58169	Sterimol/B2: 2.94683	Sterimol/B3: 3.08893
Sterimol/B4: 5.5697	Sterimol/L: 14.8348

Surface and Volume Properties
Accessible surface: 437.395	Positive charged surface: 180.44	Negative charged surface: 256.955	Volume: 217.625
Hydrophobic surface: 314.48	Hydrophilic surface: 122.915

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

MMs00498197
CHEMBLOCK-ZINC00105497