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MMsINC code: MMs03080652

Type: Neutral
Formula: C₅H₈N₂O₅

SMILES:

OC(=O)C(N)CNC(=O)C(O)=O

InChI:

InChI=1/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/t2-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0313 kcal/mol

Physical Properties
Molecular Weight: 176.128 g/mol	logS: 0.55385	SlogP: -2.4009	Reactive groups: 0

Topological Properties
Globularity: 0.0608161	Sterimol/B1: 2.63423	Sterimol/B2: 2.88711	Sterimol/B3: 3.05885
Sterimol/B4: 4.2824	Sterimol/L: 12.2246

Surface and Volume Properties
Accessible surface: 348.141	Positive charged surface: 204.013	Negative charged surface: 144.129	Volume: 140.375
Hydrophobic surface: 48.6584	Hydrophilic surface: 299.4826

Pharmacophoric Properties
Hydrogen bond donors: 6	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

MMs03080653
PUBCHEM-ZINC03871712