MMsINC Database Search


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MMsINC code: MMs02381732

Type: Ionized
Formula: C₄H₆NO₅-

SMILES:

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

InChI:

InChI=1/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.91692 kcal/mol

Physical Properties
Molecular Weight: 148.094 g/mol	logS: 0.43245	SlogP: -5.5424	Reactive groups: 0

Topological Properties
Globularity: 0.341368	Sterimol/B1: 2.63902	Sterimol/B2: 3.39749	Sterimol/B3: 3.69067
Sterimol/B4: 3.87536	Sterimol/L: 8.78709

Surface and Volume Properties
Accessible surface: 283.47	Positive charged surface: 142.204	Negative charged surface: 141.266	Volume: 110.5
Hydrophobic surface: 33.8602	Hydrophilic surface: 249.6098

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

search links for this molecule:

Parent related molecule:

MMs02381731
NCID-ZINC03875091