MMsINC Database Search


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MMsINC code: MMs00360531

Type: Ionized
Formula: C₁₄H₁₅INO₄-

SMILES:

Ic1ccc(NC(=O)C(CC(=O)[O-])C2OCCC2)cc1

InChI:

InChI=1/C14H16INO4/c15-9-3-5-10(6-4-9)16-14(19)11(8-13(17)18)12-2-1-7-20-12/h3-6,11-12H,1-2,7-8H2,(H,16,19)(H,17,18)/p-1/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2123 kcal/mol

Physical Properties
Molecular Weight: 388.181 g/mol	logS: -3.1682	SlogP: 1.1649	Reactive groups: 0

Topological Properties
Globularity: 0.0772307	Sterimol/B1: 2.15824	Sterimol/B2: 4.57094	Sterimol/B3: 4.86792
Sterimol/B4: 5.06223	Sterimol/L: 16.7027

Surface and Volume Properties
Accessible surface: 531.973	Positive charged surface: 271.139	Negative charged surface: 260.834	Volume: 281.875
Hydrophobic surface: 419.816	Hydrophilic surface: 112.157

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

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:

MMs00360530
ASINEX-ZINC04696794