MMsINC Database Search


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MMsINC code: MMs03221096

Type: Neutral
Formula: C₅H₈N₂O₅

SMILES:

OC(=O)C(N)CC(=O)C(=O)NO

InChI:

InChI=1/C5H8N2O5/c6-2(5(10)11)1-3(8)4(9)7-12/h2,12H,1,6H2,(H,7,9)(H,10,11)/t2-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0664 kcal/mol

Physical Properties
Molecular Weight: 176.128 g/mol	logS: 0.42704	SlogP: -2.1371	Reactive groups: 0

Topological Properties
Globularity: 0.0649355	Sterimol/B1: 2.57297	Sterimol/B2: 2.7516	Sterimol/B3: 3.10831
Sterimol/B4: 4.17163	Sterimol/L: 12.1065

Surface and Volume Properties
Accessible surface: 347.716	Positive charged surface: 208.279	Negative charged surface: 139.437	Volume: 141.875
Hydrophobic surface: 44.7324	Hydrophilic surface: 302.9836

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.