MMsINC Database Search


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MMsINC code: MMs00482575

Type: Ionized
Formula: C₆H₉N₂O₄-

SMILES:

O=C(NCC(=O)[O-])CNC(=O)C

InChI:

InChI=1/C6H10N2O4/c1-4(9)7-2-5(10)8-3-6(11)12/h2-3H2,1H3,(H,7,9)(H,8,10)(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.7984 kcal/mol

Physical Properties
Molecular Weight: 173.148 g/mol	logS: -0.19933	SlogP: -3.0114	Reactive groups: 0

Topological Properties
Globularity: 0.0231722	Sterimol/B1: 2.38688	Sterimol/B2: 2.5165	Sterimol/B3: 2.99235
Sterimol/B4: 3.9	Sterimol/L: 13.8025

Surface and Volume Properties
Accessible surface: 371.08	Positive charged surface: 215.713	Negative charged surface: 155.366	Volume: 150.75
Hydrophobic surface: 163.593	Hydrophilic surface: 207.487

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

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:

MMs00482574
BACHEM-ZINC01721185