MMsINC Database Search


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

MMsINC code: MMs02250776

Type: Neutral
Formula: C₁₂H₂₆O₂

SMILES:

OC(CCC(O)(CCC)C)(CCC)C

InChI:

InChI=1/C12H26O2/c1-5-7-11(3,13)9-10-12(4,14)8-6-2/h13-14H,5-10H2,1-4H3/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1391 kcal/mol

Physical Properties
Molecular Weight: 202.338 g/mol	logS: -2.33182	SlogP: 2.8688	Reactive groups: 0

Topological Properties
Globularity: 0.0660955	Sterimol/B1: 3.20925	Sterimol/B2: 3.30833	Sterimol/B3: 3.83896
Sterimol/B4: 4.16261	Sterimol/L: 15.9934

Surface and Volume Properties
Accessible surface: 462.008	Positive charged surface: 343.966	Negative charged surface: 118.043	Volume: 236.375
Hydrophobic surface: 321.133	Hydrophilic surface: 140.875

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.