MMsINC Database Search


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MMsINC code: MMs02475854

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)=1.70901 kcal/mol

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

Topological Properties
Globularity: 0.0979101	Sterimol/B1: 2.96806	Sterimol/B2: 3.26176	Sterimol/B3: 3.51025
Sterimol/B4: 5.58846	Sterimol/L: 11.987

Surface and Volume Properties
Accessible surface: 413.997	Positive charged surface: 314.716	Negative charged surface: 99.2808	Volume: 201
Hydrophobic surface: 196.728	Hydrophilic surface: 217.269

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.