MMsINC Database Search


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MMsINC code: MMs02505535

Type: Neutral
Formula: C₁₁H₁₆N₂O₆

SMILES:

O1C(CO)(C)C(O)C(O)C1N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C11H16N2O6/c1-5-3-13(10(18)12-8(5)17)9-6(15)7(16)11(2,4-14)19-9/h3,6-7,9,14-16H,4H2,1-2H3,(H,12,17,18)/t6-,7+,9-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8213 kcal/mol

Physical Properties
Molecular Weight: 272.257 g/mol	logS: -0.21581	SlogP: -1.7289	Reactive groups: 0

Topological Properties
Globularity: 0.148256	Sterimol/B1: 2.95082	Sterimol/B2: 3.21494	Sterimol/B3: 4.39996
Sterimol/B4: 4.8226	Sterimol/L: 12.8031

Surface and Volume Properties
Accessible surface: 457.826	Positive charged surface: 310.854	Negative charged surface: 146.972	Volume: 232.625
Hydrophobic surface: 209.672	Hydrophilic surface: 248.154

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.