MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02361690

Type: Ionized
Formula: C₁₀H₁₁INO₃-

SMILES:

IC(CNc1cc(O)c(cc1)C(=O)[O-])C

InChI:

InChI=1/C10H12INO3/c1-6(11)5-12-7-2-3-8(10(14)15)9(13)4-7/h2-4,6,12-13H,5H2,1H3,(H,14,15)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2493 kcal/mol

Physical Properties
Molecular Weight: 320.106 g/mol	logS: -3.18472	SlogP: 1.411	Reactive groups: 0

Topological Properties
Globularity: 0.0256414	Sterimol/B1: 2.37825	Sterimol/B2: 3.4372	Sterimol/B3: 4.2518
Sterimol/B4: 4.58967	Sterimol/L: 14.1564

Surface and Volume Properties
Accessible surface: 435.747	Positive charged surface: 195.899	Negative charged surface: 239.847	Volume: 216.5
Hydrophobic surface: 294.334	Hydrophilic surface: 141.413

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02361689
NCID-ZINC01749377