MMsINC Database Search


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MMsINC code: MMs03840350

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4422 kcal/mol

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

Topological Properties
Globularity: 0.13936	Sterimol/B1: 2.26637	Sterimol/B2: 2.98806	Sterimol/B3: 3.77432
Sterimol/B4: 7.09237	Sterimol/L: 11.4691

Surface and Volume Properties
Accessible surface: 456.354	Positive charged surface: 324.849	Negative charged surface: 131.505	Volume: 222.5
Hydrophobic surface: 305.829	Hydrophilic surface: 150.525

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

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Ions/Tautomers related molecules: no related molecules available.