MMsINC Database Search


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

MMsINC code: MMs02385047

Type: Ionized
Formula: C₁₂H₁₉O₂-

SMILES:

O=C([O-])CCCCCC1CCCC=C1

InChI:

InChI=1/C12H20O2/c13-12(14)10-6-2-5-9-11-7-3-1-4-8-11/h3,7,11H,1-2,4-6,8-10H2,(H,13,14)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.36149 kcal/mol

Physical Properties
Molecular Weight: 195.282 g/mol	logS: -3.42658	SlogP: 2.0431	Reactive groups: 0

Topological Properties
Globularity: 0.0468764	Sterimol/B1: 2.59179	Sterimol/B2: 2.95061	Sterimol/B3: 3.30461
Sterimol/B4: 4.77651	Sterimol/L: 15.6668

Surface and Volume Properties
Accessible surface: 446.42	Positive charged surface: 315.584	Negative charged surface: 130.836	Volume: 213.875
Hydrophobic surface: 323.608	Hydrophilic surface: 122.812

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

MMs02385046
NCID-ZINC04404117