MMsINC Database Search


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MMsINC code: MMs00017012

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7108 kcal/mol

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

Topological Properties
Globularity: 0.166122	Sterimol/B1: 3.40745	Sterimol/B2: 5.03403	Sterimol/B3: 5.30692
Sterimol/B4: 7.27067	Sterimol/L: 14.332

Surface and Volume Properties
Accessible surface: 655.545	Positive charged surface: 411.395	Negative charged surface: 244.15	Volume: 340.5
Hydrophobic surface: 485.442	Hydrophilic surface: 170.103

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.