NCID-ZINC03995578

MMsINC code: MMs02382451

• Type: Neutral
• Formula: C₅H₉NO₂
• SMILES: OC(=O)C1(N)CCC1
• InChI: InChI=1/C5H9NO2/c6-5(4(7)8)2-1-3-5/h1-3,6H2,(H,7,8)

Potential Energy
Epot(MMFF94)=32.9201 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 115.132 g/mol
• logS: -0.03189
• SlogP: -0.0476
• Reactive groups: 0

Topological Properties

• Globularity: 0.295479
• Sterimol/B1: 3.04844
• Sterimol/B2: 3.32213
• Sterimol/B3: 3.5447
• Sterimol/B4: 3.72707
• Sterimol/L: 8.85812

Surface and Volume Properties

• Accessible surface: 279.243
• Positive charged surface: 80.9859
• Negative charged surface: 56.4817
• Volume: 111.375
• Hydrophobic surface: 141.776
• Hydrophilic surface: 137.467

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