PUBCHEM-ZINC05849532

MMsINC code: MMs03415926

• Type: Neutral
• Formula: C₇H₁₂N₂O₂
• SMILES: O=CC1N(CCC1)C(=O)CN
• InChI: InChI=1/C7H12N2O2/c8-4-7(11)9-3-1-2-6(9)5-10/h5-6H,1-4,8H2/t6-/m0/s1

Potential Energy
Epot(MMFF94)=47.5882 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 156.185 g/mol
• logS: 0.06659
• SlogP: -0.865
• Reactive groups: 1

Topological Properties

• Globularity: 0.112048
• Sterimol/B1: 2.17804
• Sterimol/B2: 2.7722
• Sterimol/B3: 3.18888
• Sterimol/B4: 6.39453
• Sterimol/L: 10.4842

Surface and Volume Properties

• Accessible surface: 347.475
• Positive charged surface: 258.018
• Negative charged surface: 89.4567
• Volume: 152.75
• Hydrophobic surface: 200.039
• Hydrophilic surface: 147.436

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• 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