MMsINC Database Search


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MMsINC code: MMs00025650

Type: Neutral
Formula: C₁₆H₂₃NO₁₀

SMILES:

O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(=O)C)C1OC(=O)C

InChI:

InChI=1/C16H23NO10/c1-7(18)17-13-15(25-10(4)21)14(24-9(3)20)12(6-23-8(2)19)27-16(13)26-11(5)22/h12-16H,6H2,1-5H3,(H,17,18)/t12-,13-,14-,15+,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3473 kcal/mol

Physical Properties
Molecular Weight: 389.357 g/mol	logS: -1.6048	SlogP: -0.7944	Reactive groups: 0

Topological Properties
Globularity: 0.166001	Sterimol/B1: 3.44144	Sterimol/B2: 5.09024	Sterimol/B3: 5.27644
Sterimol/B4: 7.31848	Sterimol/L: 14.3977

Surface and Volume Properties
Accessible surface: 652.913	Positive charged surface: 412.356	Negative charged surface: 240.557	Volume: 342
Hydrophobic surface: 486.15	Hydrophilic surface: 166.763

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.