MMsINC Database Search


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

MMsINC code: MMs02294318

Type: Neutral
Formula: C₁₂H₂₆O₂

SMILES:

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

InChI:

InChI=1/C12H26O2/c1-5-10(6-2)12(14)8-11(13)7-9(3)4/h9-14H,5-8H2,1-4H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2926 kcal/mol

Physical Properties
Molecular Weight: 202.338 g/mol	logS: -2.70784	SlogP: 2.5806	Reactive groups: 0

Topological Properties
Globularity: 0.109496	Sterimol/B1: 2.47105	Sterimol/B2: 2.71658	Sterimol/B3: 4.59538
Sterimol/B4: 6.09503	Sterimol/L: 13.7033

Surface and Volume Properties
Accessible surface: 463.603	Positive charged surface: 333.537	Negative charged surface: 130.066	Volume: 235.625
Hydrophobic surface: 313.027	Hydrophilic surface: 150.576

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

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.