MMsINC Database Search


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MMsINC code: MMs00281186

Type: Ionized
Formula: C₁₅H₁₁INO₂-

SMILES:

Ic1cc2c3c(n(c2cc1)CCC(=O)[O-])cccc3

InChI:

InChI=1/C15H12INO2/c16-10-5-6-14-12(9-10)11-3-1-2-4-13(11)17(14)8-7-15(18)19/h1-6,9H,7-8H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6337 kcal/mol

Physical Properties
Molecular Weight: 364.162 g/mol	logS: -4.5452	SlogP: 2.8055	Reactive groups: 0

Topological Properties
Globularity: 0.0641484	Sterimol/B1: 2.44809	Sterimol/B2: 2.8732	Sterimol/B3: 3.16308
Sterimol/B4: 9.12808	Sterimol/L: 13.8785

Surface and Volume Properties
Accessible surface: 497.061	Positive charged surface: 190.319	Negative charged surface: 295.727	Volume: 261.625
Hydrophobic surface: 399.484	Hydrophilic surface: 97.577

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

MMs00281185
ASINEX-ZINC02919784