MMsINC Database Search


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MMsINC code: MMs03131589

Type: Neutral
Formula: C₁₀H₁₆N₂O₅

SMILES:

O1C(CO)C(O)CC1N1CC(C)C(=O)NC1=O

InChI:

InChI=1/C10H16N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h5-8,13-14H,2-4H2,1H3,(H,11,15,16)/t5-,6+,7+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8796 kcal/mol

Physical Properties
Molecular Weight: 244.247 g/mol	logS: -0.08708	SlogP: -1.3575	Reactive groups: 0

Topological Properties
Globularity: 0.202923	Sterimol/B1: 2.23985	Sterimol/B2: 2.69196	Sterimol/B3: 4.88399
Sterimol/B4: 5.79274	Sterimol/L: 11.4047

Surface and Volume Properties
Accessible surface: 414.43	Positive charged surface: 291.757	Negative charged surface: 122.673	Volume: 212.75
Hydrophobic surface: 186.384	Hydrophilic surface: 228.046

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.