MMsINC Database Search


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MMsINC code: MMs03229158

Type: Neutral
Formula: C₁₂H₂₂O₁₁

SMILES:

O1C(CO)C(O)C(O)C(O)C1OC1C(O)C(O)C(OC1O)CO

InChI:

InChI=1/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8-,9+,10-,11+,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.693 kcal/mol

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

Topological Properties
Globularity: 0.0851958	Sterimol/B1: 2.88009	Sterimol/B2: 4.12896	Sterimol/B3: 4.61742
Sterimol/B4: 5.15349	Sterimol/L: 14.0818

Surface and Volume Properties
Accessible surface: 535.969	Positive charged surface: 429.014	Negative charged surface: 106.955	Volume: 277.875
Hydrophobic surface: 206.382	Hydrophilic surface: 329.587

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.