MMsINC Database Search


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MMsINC code: MMs02193534

Type: Neutral
Formula: C₁₅H₂₃NO₉

SMILES:

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

InChI:

InChI=1/C15H23NO9/c1-7(17)16-12-14(24-10(4)20)13(23-9(3)19)11(6-22-8(2)18)25-15(12)21-5/h11-15H,6H2,1-5H3,(H,16,17)/t11-,12-,13+,14+,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9214 kcal/mol

Physical Properties
Molecular Weight: 361.347 g/mol	logS: -1.33191	SlogP: -0.7111	Reactive groups: 0

Topological Properties
Globularity: 0.330439	Sterimol/B1: 2.73264	Sterimol/B2: 5.4097	Sterimol/B3: 6.31538
Sterimol/B4: 8.25442	Sterimol/L: 14.7872

Surface and Volume Properties
Accessible surface: 621.333	Positive charged surface: 410.997	Negative charged surface: 210.336	Volume: 322.25
Hydrophobic surface: 469.692	Hydrophilic surface: 151.641

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.