MMsINC Database Search


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

MMsINC code: MMs03399420

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5777 kcal/mol

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

Topological Properties
Globularity: 0.0484799	Sterimol/B1: 2.72476	Sterimol/B2: 3.64916	Sterimol/B3: 3.72955
Sterimol/B4: 4.73365	Sterimol/L: 17.2426

Surface and Volume Properties
Accessible surface: 501.172	Positive charged surface: 342.584	Negative charged surface: 158.587	Volume: 232.875
Hydrophobic surface: 328.751	Hydrophilic surface: 172.421

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:

MMs03399419
PUBCHEM-ZINC05820427