MMsINC Database Search


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MMsINC code: MMs02443281

Type: Neutral
Formula: C₉H₁₆N₂O₅

SMILES:

O1C(CO)C(O)C(O)C1N1CCCNC1=O

InChI:

InChI=1/C9H16N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h5-8,12-14H,1-4H2,(H,10,15)/t5-,6+,7+,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0601 kcal/mol

Physical Properties
Molecular Weight: 232.236 g/mol	logS: 0.58646	SlogP: -2.1593	Reactive groups: 0

Topological Properties
Globularity: 0.130326	Sterimol/B1: 2.51196	Sterimol/B2: 2.84301	Sterimol/B3: 4.31107
Sterimol/B4: 5.2935	Sterimol/L: 11.9267

Surface and Volume Properties
Accessible surface: 416.337	Positive charged surface: 342.546	Negative charged surface: 73.7908	Volume: 202.75
Hydrophobic surface: 229.923	Hydrophilic surface: 186.414

Pharmacophoric Properties
Hydrogen bond donors: 4	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.