MMsINC Database Search


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MMsINC code: MMs03416961

Type: Neutral
Formula: C₁₂H₂₂O₁₀

SMILES:

O1C(CO)C(O)C(O)C(O)C1OC1C(OC(O)CC1O)CO

InChI:

InChI=1/C12H22O10/c13-2-5-8(17)9(18)10(19)12(21-5)22-11-4(15)1-7(16)20-6(11)3-14/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)=93.3695 kcal/mol

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

Topological Properties
Globularity: 0.185229	Sterimol/B1: 3.05201	Sterimol/B2: 4.18873	Sterimol/B3: 4.55451
Sterimol/B4: 5.76061	Sterimol/L: 13.182

Surface and Volume Properties
Accessible surface: 516.344	Positive charged surface: 396.041	Negative charged surface: 120.304	Volume: 270.25
Hydrophobic surface: 192.218	Hydrophilic surface: 324.126

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.