MMsINC Database Search


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MMsINC code: MMs03854321

Type: Neutral
Formula: C₁₂H₂₂O₁₀

SMILES:

O1C(CO)C(OC2OC(CC(O)C2O)CO)C(O)C(O)C1O

InChI:

InChI=1/C12H22O10/c13-2-4-1-5(15)7(16)12(20-4)22-10-6(3-14)21-11(19)9(18)8(10)17/h4-19H,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)=120.353 kcal/mol

Physical Properties
Molecular Weight: 326.298 g/mol	logS: 1.13841	SlogP: -4.368	Reactive groups: 0

Topological Properties
Globularity: 0.267152	Sterimol/B1: 3.43501	Sterimol/B2: 4.20911	Sterimol/B3: 4.51507
Sterimol/B4: 4.92485	Sterimol/L: 11.1026

Surface and Volume Properties
Accessible surface: 500.299	Positive charged surface: 406.99	Negative charged surface: 93.3098	Volume: 272.375
Hydrophobic surface: 207.67	Hydrophilic surface: 292.629

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 10	Acid groups: 0	Basic groups: 0
Chiral centers: 9

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.