MMsINC Database Search


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MMsINC code: MMs01986748

Type: Ionized
Formula: C₁₃H₁₅INO₃-

SMILES:

Ic1cc(ccc1)C(=O)NCCCCCC(=O)[O-]

InChI:

InChI=1/C13H16INO3/c14-11-6-4-5-10(9-11)13(18)15-8-3-1-2-7-12(16)17/h4-6,9H,1-3,7-8H2,(H,15,18)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2889 kcal/mol

Physical Properties
Molecular Weight: 360.171 g/mol	logS: -3.26605	SlogP: 1.3313	Reactive groups: 0

Topological Properties
Globularity: 0.017236	Sterimol/B1: 2.27219	Sterimol/B2: 3.07165	Sterimol/B3: 3.49568
Sterimol/B4: 6.54762	Sterimol/L: 17.7685

Surface and Volume Properties
Accessible surface: 545.13	Positive charged surface: 273.785	Negative charged surface: 271.344	Volume: 267.75
Hydrophobic surface: 399.645	Hydrophilic surface: 145.485

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:

MMs01986747
IFLAB-ZINC01795199