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MMsINC code: MMs03927032

Type: Neutral
Formula: C₈H₁₂N₂O₄

SMILES:

O=C1NC(CC1)C(=O)NC(C(O)=O)C

InChI:

InChI=1/C8H12N2O4/c1-4(8(13)14)9-7(12)5-2-3-6(11)10-5/h4-5H,2-3H2,1H3,(H,9,12)(H,10,11)(H,13,14)/t4-,5+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5823 kcal/mol

Physical Properties
Molecular Weight: 200.194 g/mol	logS: -0.49126	SlogP: -1.1457	Reactive groups: 0

Topological Properties
Globularity: 0.115935	Sterimol/B1: 2.07601	Sterimol/B2: 2.68106	Sterimol/B3: 4.10219
Sterimol/B4: 4.48705	Sterimol/L: 13.008

Surface and Volume Properties
Accessible surface: 394.794	Positive charged surface: 251.904	Negative charged surface: 142.89	Volume: 176.875
Hydrophobic surface: 166.917	Hydrophilic surface: 227.877

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs03927033
SIAL-ZINC05273553