MMsINC Database Search


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

MMsINC code: MMs03399523

Type: Ionized
Formula: C₁₂H₂₁O₃-

SMILES:

OC(CCCCCC)C\C=C\CC(=O)[O-]

InChI:

InChI=1/C12H22O3/c1-2-3-4-5-8-11(13)9-6-7-10-12(14)15/h6-7,11,13H,2-5,8-10H2,1H3,(H,14,15)/p-1/b7-6+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.2161 kcal/mol

Physical Properties
Molecular Weight: 213.297 g/mol	logS: -2.50381	SlogP: 1.404	Reactive groups: 0

Topological Properties
Globularity: 0.0345708	Sterimol/B1: 2.95455	Sterimol/B2: 3.02247	Sterimol/B3: 3.88686
Sterimol/B4: 4.81716	Sterimol/L: 16.5088

Surface and Volume Properties
Accessible surface: 485.563	Positive charged surface: 336.734	Negative charged surface: 148.829	Volume: 230.875
Hydrophobic surface: 348.7	Hydrophilic surface: 136.863

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03399522
PUBCHEM-ZINC05820537