MMsINC Database Search


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MMsINC code: MMs03750878

Type: Neutral
Formula: C₁₂H₂₂O₁₀

SMILES:

O1C(C)C(O)C(O)C(O)C1OC1C(O)C(OC(O)C1O)CO

InChI:

InChI=1/C12H22O10/c1-3-5(14)7(16)8(17)12(20-3)22-10-6(15)4(2-13)21-11(19)9(10)18/h3-19H,2H2,1H3/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)=137.195 kcal/mol

Physical Properties
Molecular Weight: 326.298 g/mol	logS: 1.01297	SlogP: -4.3696	Reactive groups: 0

Topological Properties
Globularity: 0.118001	Sterimol/B1: 1.969	Sterimol/B2: 3.36908	Sterimol/B3: 5.51778
Sterimol/B4: 5.7396	Sterimol/L: 15.0359

Surface and Volume Properties
Accessible surface: 521.802	Positive charged surface: 396.907	Negative charged surface: 124.895	Volume: 271.25
Hydrophobic surface: 198.825	Hydrophilic surface: 322.977

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

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.