MMsINC Database Search


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

MMsINC code: MMs00767788

Type: Neutral
Formula: C₁₈H₂₈O₆

SMILES:

O1C2OC3(OC2C2OC4(OC2C1CO)CCCCC4)CCCCC3

InChI:

InChI=1/C18H28O6/c19-11-12-13-14(22-17(21-13)7-3-1-4-8-17)15-16(20-12)24-18(23-15)9-5-2-6-10-18/h12-16,19H,1-11H2/t12-,13+,14+,15+,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.104 kcal/mol

Physical Properties
Molecular Weight: 340.416 g/mol	logS: -3.48265	SlogP: 2.2238	Reactive groups: 0

Topological Properties
Globularity: 0.173112	Sterimol/B1: 2.49604	Sterimol/B2: 3.45968	Sterimol/B3: 4.53443
Sterimol/B4: 7.90437	Sterimol/L: 14.2992

Surface and Volume Properties
Accessible surface: 551.552	Positive charged surface: 427.449	Negative charged surface: 124.103	Volume: 320.25
Hydrophobic surface: 457.696	Hydrophilic surface: 93.856

Pharmacophoric Properties
Hydrogen bond donors: 1	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.