MMsINC Database Search


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MMsINC code: MMs03403862

Type: Neutral
Formula: C₅H₉N₂O₃-

SMILES:

OC(=O)C([NH-])CCC(=O)N

InChI:

InChI=1/C5H9N2O3/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H2,7,8)(H,9,10)/q-1/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2678 kcal/mol

Physical Properties
Molecular Weight: 145.138 g/mol	logS: 0.33562	SlogP: -1.012	Reactive groups: 0

Topological Properties
Globularity: 0.0955615	Sterimol/B1: 2.59059	Sterimol/B2: 2.86213	Sterimol/B3: 3.18131
Sterimol/B4: 4.25152	Sterimol/L: 10.8521

Surface and Volume Properties
Accessible surface: 324.294	Positive charged surface: 202.78	Negative charged surface: 121.514	Volume: 128
Hydrophobic surface: 77.0006	Hydrophilic surface: 247.2934

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 1	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.