MMsINC Database Search


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

MMsINC code: MMs03201458

Type: Ionized
Formula: C₁₉H₃₄IO₂-

SMILES:

I\C=C\CCCCCCCCCCCCCCCCC(=O)[O-]

InChI:

InChI=1/C19H35IO2/c20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19(21)22/h16,18H,1-15,17H2,(H,21,22)/p-1/b18-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.6291 kcal/mol

Physical Properties
Molecular Weight: 421.383 g/mol	logS: -8.59114	SlogP: 6.0355	Reactive groups: 0

Topological Properties
Globularity: 0.0113598	Sterimol/B1: 2.50747	Sterimol/B2: 3.18493	Sterimol/B3: 3.3597
Sterimol/B4: 3.726	Sterimol/L: 29.3246

Surface and Volume Properties
Accessible surface: 764.815	Positive charged surface: 510.856	Negative charged surface: 253.96	Volume: 383.75
Hydrophobic surface: 657.767	Hydrophilic surface: 107.048

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: 1	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs03201457
PUBCHEM-ZINC05113072