MMsINC Database Search


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MMsINC code: MMs02390604

Type: Neutral
Formula: C₁₂H₂₄O₁₁

SMILES:

O1C(CO)C(O)C(O)C(O)C1OC(C(O)C(O)CO)C(O)CO

InChI:

InChI=1/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5-,6+,7-,8-,9+,10+,11+,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.565 kcal/mol

Physical Properties
Molecular Weight: 344.313 g/mol	logS: 1.91747	SlogP: -5.7612	Reactive groups: 0

Topological Properties
Globularity: 0.121782	Sterimol/B1: 3.14649	Sterimol/B2: 3.71776	Sterimol/B3: 5.29841
Sterimol/B4: 5.3109	Sterimol/L: 13.4156

Surface and Volume Properties
Accessible surface: 500.393	Positive charged surface: 389.417	Negative charged surface: 110.976	Volume: 287.125
Hydrophobic surface: 198.644	Hydrophilic surface: 301.749

Pharmacophoric Properties
Hydrogen bond donors: 9	Hydrogen bond acceptors: 11	Acid groups: 0	Basic groups: 0
Chiral centers: 9

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.