MMsINC Database Search


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MMsINC code: MMs01725271

Type: Ionized
Formula: C₄H₆NO₄-

SMILES:

O=C([O-])C([NH3+])CC(=O)[O-]

InChI:

InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-19.922 kcal/mol

Physical Properties
Molecular Weight: 132.095 g/mol	logS: 0.34799	SlogP: -4.5132	Reactive groups: 0

Topological Properties
Globularity: 0.19102	Sterimol/B1: 2.57341	Sterimol/B2: 2.8449	Sterimol/B3: 3.19554
Sterimol/B4: 4.13366	Sterimol/L: 9.04832

Surface and Volume Properties
Accessible surface: 276.476	Positive charged surface: 142.173	Negative charged surface: 134.304	Volume: 104.75
Hydrophobic surface: 51.5894	Hydrophilic surface: 224.8866

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 1
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:

MMs01725270
FDA-ZINC00895218