MMsINC Database Search


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

MMsINC code: MMs00383889

Type: Neutral
Formula: C₁₅H₂₆O₆

SMILES:

O1C2C(OC1(C)C)C1OC(OC1OC2COCCC)(C)C

InChI:

InChI=1/C15H26O6/c1-6-7-16-8-9-10-11(19-14(2,3)18-10)12-13(17-9)21-15(4,5)20-12/h9-13H,6-8H2,1-5H3/t9-,10-,11+,12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4716 kcal/mol

Physical Properties
Molecular Weight: 302.367 g/mol	logS: -2.72337	SlogP: 1.8095	Reactive groups: 0

Topological Properties
Globularity: 0.0988633	Sterimol/B1: 3.64077	Sterimol/B2: 3.66798	Sterimol/B3: 4.73897
Sterimol/B4: 7.50608	Sterimol/L: 15.2093

Surface and Volume Properties
Accessible surface: 577.021	Positive charged surface: 421.104	Negative charged surface: 155.918	Volume: 298
Hydrophobic surface: 415.436	Hydrophilic surface: 161.585

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.