MMsINC Database Search


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MMsINC code: MMs03268855

Type: Neutral
Formula: C₅H₉NO₃

SMILES:

OC(=O)CC(N)C(=O)C

InChI:

InChI=1/C5H9NO3/c1-3(7)4(6)2-5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.5947 kcal/mol

Physical Properties
Molecular Weight: 131.131 g/mol	logS: 0.50163	SlogP: -0.6226	Reactive groups: 0

Topological Properties
Globularity: 0.131482	Sterimol/B1: 2.36373	Sterimol/B2: 2.6962	Sterimol/B3: 3.1616
Sterimol/B4: 4.65672	Sterimol/L: 9.87987

Surface and Volume Properties
Accessible surface: 300.602	Positive charged surface: 184.239	Negative charged surface: 116.363	Volume: 121.125
Hydrophobic surface: 123.309	Hydrophilic surface: 177.293

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.