MMsINC Database Search


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MMsINC code: MMs02238259

Type: Neutral
Formula: C₅H₉NO₂

SMILES:

OC(=O)C1NC(C1)C

InChI:

InChI=1/C5H9NO2/c1-3-2-4(6-3)5(7)8/h3-4,6H,2H2,1H3,(H,7,8)/t3-,4+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4243 kcal/mol

Physical Properties
Molecular Weight: 115.132 g/mol	logS: -0.03114	SlogP: -0.1786	Reactive groups: 0

Topological Properties
Globularity: 0.16498	Sterimol/B1: 2.27666	Sterimol/B2: 2.48228	Sterimol/B3: 3.49568
Sterimol/B4: 3.59903	Sterimol/L: 9.74177

Surface and Volume Properties
Accessible surface: 287.319	Positive charged surface: 121.313	Negative charged surface: 85.8846	Volume: 111.75
Hydrophobic surface: 132.949	Hydrophilic surface: 154.37

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.