MMsINC Database Search


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MMsINC code: MMs02550821

Type: Neutral
Formula: C₁₄H₂₁NO₉

SMILES:

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

InChI:

InChI=1/C14H21NO9/c1-6(16)20-5-10-12(21-7(2)17)13(22-8(3)18)11(15)14(24-10)23-9(4)19/h10-14H,5,15H2,1-4H3/t10-,11-,12-,13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5317 kcal/mol

Physical Properties
Molecular Weight: 347.32 g/mol	logS: -1.11623	SlogP: -0.9718	Reactive groups: 0

Topological Properties
Globularity: 0.0613822	Sterimol/B1: 2.8118	Sterimol/B2: 3.69846	Sterimol/B3: 5.14017
Sterimol/B4: 8.70459	Sterimol/L: 15.2077

Surface and Volume Properties
Accessible surface: 608.822	Positive charged surface: 389.416	Negative charged surface: 219.406	Volume: 305.75
Hydrophobic surface: 423.949	Hydrophilic surface: 184.873

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.