PUBCHEM-ZINC05847397

MMsINC code: MMs03414531

• Type: Neutral
• Formula: C₆H₁₂N₂O₂
• SMILES: OC(=O)N1CCC(N)CC1
• InChI: InChI=1/C6H12N2O2/c7-5-1-3-8(4-2-5)6(9)10/h5H,1-4,7H2,(H,9,10)

Potential Energy
Epot(MMFF94)=-23.1958 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.174 g/mol
• logS: 0.43465
• SlogP: 0.0875
• Reactive groups: 0

Topological Properties

• Globularity: 0.166727
• Sterimol/B1: 2.43614
• Sterimol/B2: 2.56174
• Sterimol/B3: 3.3972
• Sterimol/B4: 4.87879
• Sterimol/L: 10.277

Surface and Volume Properties

• Accessible surface: 321.103
• Positive charged surface: 251.091
• Negative charged surface: 70.0122
• Volume: 139.375
• Hydrophobic surface: 168.296
• Hydrophilic surface: 152.807

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