MMsINC Database Search


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MMsINC code: MMs02412664

Type: Neutral
Formula: C₁₁H₁₆N₂O₆

SMILES:

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

InChI:

InChI=1/C11H16N2O6/c1-4-3-13(11(18)12-9(4)17)10-8(16)7(15)6(14)5(2)19-10/h3,5-8,10,14-16H,1-2H3,(H,12,17,18)/t5-,6+,7+,8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4444 kcal/mol

Physical Properties
Molecular Weight: 272.257 g/mol	logS: -0.21581	SlogP: -1.7305	Reactive groups: 0

Topological Properties
Globularity: 0.210136	Sterimol/B1: 2.3667	Sterimol/B2: 2.6653	Sterimol/B3: 5.27935
Sterimol/B4: 5.82269	Sterimol/L: 12.3065

Surface and Volume Properties
Accessible surface: 459.543	Positive charged surface: 300.676	Negative charged surface: 158.867	Volume: 231.625
Hydrophobic surface: 204.96	Hydrophilic surface: 254.583

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.