MMsINC Database Search


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

MMsINC code: MMs03840377

Type: Neutral
Formula: C₁₁H₁₈O₆

SMILES:

O1C2C(OC(OC2)(C)C)C(OC(=O)C)C1CO

InChI:

InChI=1/C11H18O6/c1-6(13)15-9-7(4-12)16-8-5-14-11(2,3)17-10(8)9/h7-10,12H,4-5H2,1-3H3/t7-,8+,9+,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8783 kcal/mol

Physical Properties
Molecular Weight: 246.259 g/mol	logS: -1.23951	SlogP: -0.1707	Reactive groups: 0

Topological Properties
Globularity: 0.132348	Sterimol/B1: 2.28395	Sterimol/B2: 3.05341	Sterimol/B3: 3.71779
Sterimol/B4: 7.08089	Sterimol/L: 12.2055

Surface and Volume Properties
Accessible surface: 460.422	Positive charged surface: 323.431	Negative charged surface: 136.991	Volume: 225.125
Hydrophobic surface: 303.088	Hydrophilic surface: 157.334

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.