MMsINC Database Search


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MMsINC code: MMs02209220

Type: Neutral
Formula: C₁₃H₂₂O₆

SMILES:

O1C2C(OC1(C)C)C1OC(OC1OC2COC)(C)C

InChI:

InChI=1/C13H22O6/c1-12(2)16-8-7(6-14-5)15-11-10(9(8)17-12)18-13(3,4)19-11/h7-11H,6H2,1-5H3/t7-,8-,9-,10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4783 kcal/mol

Physical Properties
Molecular Weight: 274.313 g/mol	logS: -2.19439	SlogP: 1.0293	Reactive groups: 0

Topological Properties
Globularity: 0.169378	Sterimol/B1: 2.12164	Sterimol/B2: 3.45282	Sterimol/B3: 4.98565
Sterimol/B4: 8.12811	Sterimol/L: 12.6184

Surface and Volume Properties
Accessible surface: 507.359	Positive charged surface: 375.621	Negative charged surface: 131.737	Volume: 259.75
Hydrophobic surface: 361.354	Hydrophilic surface: 146.005

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

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Ions/Tautomers related molecules: no related molecules available.