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ALFAAESAR-ZINC00114138

MMsINC code: MMs00019660

Type: Ionized
Formula: C₅H₈NO₃-

SMILES:

O=C(NC(C(=O)[O-])C)C

InChI:

InChI=1/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/p-1/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.8596 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 130.123 g/mol	logS: -0.35397	SlogP: -1.7391	Reactive groups: 0

Topological Properties
Globularity: 0.118747	Sterimol/B1: 2.39131	Sterimol/B2: 2.55272	Sterimol/B3: 3.39079
Sterimol/B4: 5.14742	Sterimol/L: 9.99478

Surface and Volume Properties
Accessible surface: 303.472	Positive charged surface: 167.297	Negative charged surface: 136.175	Volume: 119.625
Hydrophobic surface: 152.502	Hydrophilic surface: 150.97

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00019659
ALFAAESAR-ZINC00114138