MMsINC Database Search


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MMsINC code: MMs03033207

Type: Neutral
Formula: C₅H₉NO₂

SMILES:

OC(=O)C1CC(N)C1

InChI:

InChI=1/C5H9NO2/c6-4-1-3(2-4)5(7)8/h3-4H,1-2,6H2,(H,7,8)/t3-,4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.0157 kcal/mol

Physical Properties
Molecular Weight: 115.132 g/mol	logS: 0.4134	SlogP: -0.1917	Reactive groups: 0

Topological Properties
Globularity: 0.219263	Sterimol/B1: 2.32341	Sterimol/B2: 2.9824	Sterimol/B3: 3.03252
Sterimol/B4: 4.4724	Sterimol/L: 9.55688

Surface and Volume Properties
Accessible surface: 287.296	Positive charged surface: 98.5056	Negative charged surface: 65.0176	Volume: 111.5
Hydrophobic surface: 126.017	Hydrophilic surface: 161.279

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

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.