MMsINC Database Search


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MMsINC code: MMs03750092

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.589 kcal/mol

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

Topological Properties
Globularity: 0.0942968	Sterimol/B1: 2.48208	Sterimol/B2: 2.85541	Sterimol/B3: 4.21473
Sterimol/B4: 6.90517	Sterimol/L: 14.5796

Surface and Volume Properties
Accessible surface: 526.676	Positive charged surface: 407.693	Negative charged surface: 118.983	Volume: 273.375
Hydrophobic surface: 218.083	Hydrophilic surface: 308.593

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.