MMsINC Database Search


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MMsINC code: MMs03854396

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)=102.756 kcal/mol

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

Topological Properties
Globularity: 0.106612	Sterimol/B1: 3.13683	Sterimol/B2: 3.60661	Sterimol/B3: 3.77453
Sterimol/B4: 7.19893	Sterimol/L: 13.3994

Surface and Volume Properties
Accessible surface: 530.535	Positive charged surface: 418.187	Negative charged surface: 112.348	Volume: 271.5
Hydrophobic surface: 218.205	Hydrophilic surface: 312.33

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.