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MMsINC code: MMs02321633

Type: Ionized
Formula: C₅H₈N₂O₄-2

SMILES:

O=C([O-])C(N)CC(N)C(=O)[O-]

InChI:

InChI=1/C5H10N2O4/c6-2(4(8)9)1-3(7)5(10)11/h2-3H,1,6-7H2,(H,8,9)(H,10,11)/p-2/t2-,3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4836 kcal/mol

Physical Properties
Molecular Weight: 160.129 g/mol	logS: 0.31239	SlogP: -4.4691	Reactive groups: 0

Topological Properties
Globularity: 0.168256	Sterimol/B1: 2.88096	Sterimol/B2: 3.21962	Sterimol/B3: 3.25732
Sterimol/B4: 4.11641	Sterimol/L: 9.6776

Surface and Volume Properties
Accessible surface: 316.272	Positive charged surface: 155.637	Negative charged surface: 160.636	Volume: 132
Hydrophobic surface: 60.8488	Hydrophilic surface: 255.4232

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02321632
NCID-ZINC01689056