MMsINC Database Search


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MMsINC code: MMs03089956

Type: Neutral
Formula: C₁₃H₂₄O₁₀

SMILES:

O1C(C)C(O)C(O)C(O)C1OC1C(O)C(O)C(OC1OC)CO

InChI:

InChI=1/C13H24O10/c1-4-6(15)8(17)10(19)12(21-4)23-11-9(18)7(16)5(3-14)22-13(11)20-2/h4-19H,3H2,1-2H3/t4-,5+,6+,7-,8+,9-,10-,11+,12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.4 kcal/mol

Physical Properties
Molecular Weight: 340.325 g/mol	logS: 0.66779	SlogP: -3.7155	Reactive groups: 0

Topological Properties
Globularity: 0.140985	Sterimol/B1: 2.2631	Sterimol/B2: 3.21857	Sterimol/B3: 5.48713
Sterimol/B4: 7.00094	Sterimol/L: 14.1879

Surface and Volume Properties
Accessible surface: 538.581	Positive charged surface: 425.861	Negative charged surface: 112.72	Volume: 291.875
Hydrophobic surface: 272.052	Hydrophilic surface: 266.529

Pharmacophoric Properties
Hydrogen bond donors: 6	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.