MMsINC Database Search


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MMsINC code: MMs00585166

Type: Neutral
Formula: C₁₁H₁₆N₂O₅

SMILES:

O1C(CO)C(O)CC1N1C=C(C)C(=O)N(C)C1=O

InChI:

InChI=1/C11H16N2O5/c1-6-4-13(11(17)12(2)10(6)16)9-3-7(15)8(5-14)18-9/h4,7-9,14-15H,3,5H2,1-2H3/t7-,8+,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1117 kcal/mol

Physical Properties
Molecular Weight: 256.258 g/mol	logS: -0.18692	SlogP: -0.7476	Reactive groups: 0

Topological Properties
Globularity: 0.157025	Sterimol/B1: 2.49109	Sterimol/B2: 3.61229	Sterimol/B3: 4.73695
Sterimol/B4: 6.44056	Sterimol/L: 12.771

Surface and Volume Properties
Accessible surface: 461.09	Positive charged surface: 338.715	Negative charged surface: 122.374	Volume: 227.375
Hydrophobic surface: 299.761	Hydrophilic surface: 161.329

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.