MMsINC Database Search


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MMsINC code: MMs03089440

Type: Neutral
Formula: C₁₂H₂₂O₁₁

SMILES:

O1C(CO)C(O)C(O)C(O)C1OC1C(O)C(O)C(O)C(O)C1O

InChI:

InChI=1/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,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)=133.128 kcal/mol

Physical Properties
Molecular Weight: 342.297 g/mol	logS: 1.76863	SlogP: -6.0104	Reactive groups: 0

Topological Properties
Globularity: 0.0947665	Sterimol/B1: 2.84582	Sterimol/B2: 3.25511	Sterimol/B3: 3.38584
Sterimol/B4: 7.53927	Sterimol/L: 13.2303

Surface and Volume Properties
Accessible surface: 505.176	Positive charged surface: 392.749	Negative charged surface: 112.427	Volume: 276.125
Hydrophobic surface: 160.03	Hydrophilic surface: 345.146

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.