NCID-ZINC01647038

MMsINC code: MMs02287623

• Type: Neutral
• Formula: C₆H₁₁NO₂
• SMILES: O(C(=O)C1(N)CC1)CC
• InChI: InChI=1/C6H11NO2/c1-2-9-5(8)6(7)3-4-6/h2-4,7H2,1H3

Potential Energy
Epot(MMFF94)=28.9594 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.159 g/mol
• logS: -0.56966
• SlogP: 0.0408
• Reactive groups: 0

Topological Properties

• Globularity: 0.0848562
• Sterimol/B1: 2.75032
• Sterimol/B2: 2.95064
• Sterimol/B3: 3.27016
• Sterimol/B4: 3.85848
• Sterimol/L: 10.7171

Surface and Volume Properties

• Accessible surface: 330.052
• Positive charged surface: 227.196
• Negative charged surface: 102.857
• Volume: 132.375
• Hydrophobic surface: 177.807
• Hydrophilic surface: 152.245

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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