MMsINC Database Search


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MMsINC code: MMs03840376

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)=72.2589 kcal/mol

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

Topological Properties
Globularity: 0.149681	Sterimol/B1: 2.35096	Sterimol/B2: 3.21264	Sterimol/B3: 4.03817
Sterimol/B4: 8.11292	Sterimol/L: 12.069

Surface and Volume Properties
Accessible surface: 463.143	Positive charged surface: 326.576	Negative charged surface: 136.567	Volume: 224.5
Hydrophobic surface: 304.48	Hydrophilic surface: 158.663

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.