MMsINC Database Search


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MMsINC code: MMs00025700

Type: Neutral
Formula: C₁₂H₂₂O₁₁

SMILES:

O1C(CO)C(O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O

InChI:

InChI=1/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,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)=123.219 kcal/mol

Physical Properties
Molecular Weight: 342.297 g/mol	logS: 1.54272	SlogP: -5.3972	Reactive groups: 0

Topological Properties
Globularity: 0.218215	Sterimol/B1: 2.75511	Sterimol/B2: 2.84636	Sterimol/B3: 5.61927
Sterimol/B4: 6.77131	Sterimol/L: 12.9923

Surface and Volume Properties
Accessible surface: 541.841	Positive charged surface: 424.173	Negative charged surface: 117.668	Volume: 281
Hydrophobic surface: 199.316	Hydrophilic surface: 342.525

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 11	Acid groups: 0	Basic groups: 0
Chiral centers: 10

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.