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MMsINC code: MMs02389945

Type: Ionized
Formula: C₁₆H₂₆NO₉+

SMILES:

O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C([NH+](C)C)C1OC(=O)C

InChI:

InChI=1/C16H25NO9/c1-8(18)22-7-12-14(23-9(2)19)15(24-10(3)20)13(17(5)6)16(26-12)25-11(4)21/h12-16H,7H2,1-6H3/p+1/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)=51.7162 kcal/mol

Physical Properties
Molecular Weight: 376.382 g/mol	logS: -1.29837	SlogP: -1.786	Reactive groups: 0

Topological Properties
Globularity: 0.281069	Sterimol/B1: 2.7672	Sterimol/B2: 4.34581	Sterimol/B3: 5.01766
Sterimol/B4: 9.093	Sterimol/L: 14.3344

Surface and Volume Properties
Accessible surface: 626.777	Positive charged surface: 422.003	Negative charged surface: 204.774	Volume: 346.625
Hydrophobic surface: 446.271	Hydrophilic surface: 180.506

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02389944
NCID-ZINC04530781