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PUBCHEM-ZINC05131747

MMsINC code: MMs03206622

Type: Ionized
Formula: C₄H₆NO₄-

SMILES:

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

InChI:

InChI=1/C4H7NO4/c5-3(7)1-2(6)4(8)9/h2,6H,1H2,(H2,5,7)(H,8,9)/p-1/t2-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.0126 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 132.095 g/mol	logS: 0.19523	SlogP: -3.0274	Reactive groups: 0

Topological Properties
Globularity: 0.160741	Sterimol/B1: 2.57925	Sterimol/B2: 3.02333	Sterimol/B3: 3.34938
Sterimol/B4: 3.71831	Sterimol/L: 9.71923

Surface and Volume Properties
Accessible surface: 286.948	Positive charged surface: 153.03	Negative charged surface: 133.918	Volume: 104.875
Hydrophobic surface: 51.0304	Hydrophilic surface: 235.9176

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03206621
PUBCHEM-ZINC05131747