MMsINC Database Search


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

MMsINC code: MMs02431216

Type: Neutral
Formula: C₁₂H₂₆O₂

SMILES:

OC(C(CCCC)CC)CC(O)CC

InChI:

InChI=1/C12H26O2/c1-4-7-8-10(5-2)12(14)9-11(13)6-3/h10-14H,4-9H2,1-3H3/t10-,11+,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4648 kcal/mol

Physical Properties
Molecular Weight: 202.338 g/mol	logS: -2.70784	SlogP: 2.7247	Reactive groups: 0

Topological Properties
Globularity: 0.0808065	Sterimol/B1: 2.2215	Sterimol/B2: 2.84644	Sterimol/B3: 3.7638
Sterimol/B4: 8.42909	Sterimol/L: 14.4055

Surface and Volume Properties
Accessible surface: 481.092	Positive charged surface: 361.253	Negative charged surface: 119.839	Volume: 235.625
Hydrophobic surface: 346.437	Hydrophilic surface: 134.655

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.