NCID-ZINC01558726

MMsINC code: MMs02221651

• Type: Neutral
• Formula: C₆H₁₃NO₂
• SMILES: OC1CCCC(O)C1N
• InChI: InChI=1/C6H13NO2/c7-6-4(8)2-1-3-5(6)9/h4-6,8-9H,1-3,7H2/t4-,5+,6-

Potential Energy
Epot(MMFF94)=28.3572 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.175 g/mol
• logS: 0.36903
• SlogP: -0.7806
• Reactive groups: 0

Topological Properties

• Globularity: 0.31808
• Sterimol/B1: 2.33768
• Sterimol/B2: 2.94317
• Sterimol/B3: 3.22317
• Sterimol/B4: 5.38721
• Sterimol/L: 9.10822

Surface and Volume Properties

• Accessible surface: 304.064
• Positive charged surface: 246
• Negative charged surface: 58.0635
• Volume: 131.25
• Hydrophobic surface: 166.155
• Hydrophilic surface: 137.909

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1