MMsINC Database Search


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MMsINC code: MMs00314069

Type: Ionized
Formula: C₈H₁₁N₂O₄-

SMILES:

O=C1N(CCC)C(=O)NC1CC(=O)[O-]

InChI:

InChI=1/C8H12N2O4/c1-2-3-10-7(13)5(4-6(11)12)9-8(10)14/h5H,2-4H2,1H3,(H,9,14)(H,11,12)/p-1/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-24.0919 kcal/mol

Physical Properties
Molecular Weight: 199.186 g/mol	logS: -0.70168	SlogP: -1.5432	Reactive groups: 0

Topological Properties
Globularity: 0.090945	Sterimol/B1: 2.52324	Sterimol/B2: 2.9399	Sterimol/B3: 3.60317
Sterimol/B4: 4.7385	Sterimol/L: 12.7434

Surface and Volume Properties
Accessible surface: 385.133	Positive charged surface: 229.173	Negative charged surface: 155.96	Volume: 176.25
Hydrophobic surface: 176.27	Hydrophilic surface: 208.863

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00314068
ASINEX-ZINC04169248