MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

ALFAAESAR-ZINC00114138

MMsINC code: MMs00019659

Type: Neutral
Formula: C₅H₉NO₃

SMILES:

OC(=O)C(NC(=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)/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.2771 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 131.131 g/mol	logS: -0.09352	SlogP: -0.4044	Reactive groups: 0

Topological Properties
Globularity: 0.104778	Sterimol/B1: 2.24953	Sterimol/B2: 2.55327	Sterimol/B3: 3.44208
Sterimol/B4: 5.12664	Sterimol/L: 10.3139

Surface and Volume Properties
Accessible surface: 313.201	Positive charged surface: 194.616	Negative charged surface: 118.584	Volume: 122
Hydrophobic surface: 150.763	Hydrophilic surface: 162.438

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs00019660
ALFAAESAR-ZINC00114138