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NCID-ZINC01721201

MMsINC code: MMs02346054

Type: Neutral
Formula: C₅H₉NO₄

SMILES:

OC(=O)CCNCC(O)=O

InChI:

InChI=1/C5H9NO4/c7-4(8)1-2-6-3-5(9)10/h6H,1-3H2,(H,7,8)(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.58486 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 147.13 g/mol	logS: 0.76892	SlogP: -0.8647	Reactive groups: 0

Topological Properties
Globularity: 0.0360337	Sterimol/B1: 2.42726	Sterimol/B2: 2.51403	Sterimol/B3: 2.62242
Sterimol/B4: 3.71859	Sterimol/L: 12.7279

Surface and Volume Properties
Accessible surface: 332.343	Positive charged surface: 221.293	Negative charged surface: 111.05	Volume: 129.25
Hydrophobic surface: 115.398	Hydrophilic surface: 216.945

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02346055
NCID-ZINC01721201