MMsINC Database Search


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MMsINC code: MMs02475852

Type: Neutral
Formula: C₉H₁₆N₂O₅

SMILES:

O1C(CO)C(O)CC1N1CCC(O)NC1=O

InChI:

InChI=1/C9H16N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)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)=8.93615 kcal/mol

Physical Properties
Molecular Weight: 232.236 g/mol	logS: 0.50396	SlogP: -1.8117	Reactive groups: 0

Topological Properties
Globularity: 0.166171	Sterimol/B1: 2.26374	Sterimol/B2: 3.75813	Sterimol/B3: 4.58562
Sterimol/B4: 5.1358	Sterimol/L: 12.0285

Surface and Volume Properties
Accessible surface: 417.192	Positive charged surface: 305.184	Negative charged surface: 112.007	Volume: 201.125
Hydrophobic surface: 186.811	Hydrophilic surface: 230.381

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.