MMsINC Database Search


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

MMsINC code: MMs02380322

Type: Neutral
Formula: C₁₂H₂₄O₂

SMILES:

OC1CCCCC1C(O)C(CC)CC

InChI:

InChI=1/C12H24O2/c1-3-9(4-2)12(14)10-7-5-6-8-11(10)13/h9-14H,3-8H2,1-2H3/t10-,11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8632 kcal/mol

Physical Properties
Molecular Weight: 200.322 g/mol	logS: -2.29235	SlogP: 2.3346	Reactive groups: 0

Topological Properties
Globularity: 0.222936	Sterimol/B1: 2.23848	Sterimol/B2: 2.89737	Sterimol/B3: 4.3972
Sterimol/B4: 5.95725	Sterimol/L: 11.2007

Surface and Volume Properties
Accessible surface: 422.177	Positive charged surface: 321.902	Negative charged surface: 100.274	Volume: 223.875
Hydrophobic surface: 314.903	Hydrophilic surface: 107.274

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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:

Ions/Tautomers related molecules: no related molecules available.