MMsINC Database Search


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MMsINC code: MMs03820157

Type: Neutral
Formula: C₁₅H₁₉NO₆

SMILES:

O1C(CO)C(O)C(O)C(O)C1Oc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C15H19NO6/c1-16-6-10(8-4-2-3-5-9(8)16)21-15-14(20)13(19)12(18)11(7-17)22-15/h2-6,11-15,17-20H,7H2,1H3/t11-,12+,13+,14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4325 kcal/mol

Physical Properties
Molecular Weight: 309.318 g/mol	logS: -0.98122	SlogP: -0.2838	Reactive groups: 0

Topological Properties
Globularity: 0.177496	Sterimol/B1: 2.75447	Sterimol/B2: 2.96055	Sterimol/B3: 5.23603
Sterimol/B4: 6.90079	Sterimol/L: 13.6377

Surface and Volume Properties
Accessible surface: 525.431	Positive charged surface: 381.494	Negative charged surface: 138.911	Volume: 281.375
Hydrophobic surface: 347.236	Hydrophilic surface: 178.195

Pharmacophoric Properties
Hydrogen bond donors: 4	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.