APOLLO-ZINC02019854

MMsINC code: MMs00050127

• Type: Neutral
• Formula: C₅H₁₁NO₂
• SMILES: O(C(=O)CCCN)C
• InChI: InChI=1/C5H11NO2/c1-8-5(7)3-2-4-6/h2-4,6H2,1H3

Potential Energy
Epot(MMFF94)=2.09617 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.148 g/mol
• logS: 0.22624
• SlogP: -0.1017
• Reactive groups: 1

Topological Properties

• Globularity: 0.0480671
• Sterimol/B1: 2.49085
• Sterimol/B2: 2.58504
• Sterimol/B3: 2.87788
• Sterimol/B4: 3.01001
• Sterimol/L: 11.8146

Surface and Volume Properties

• Accessible surface: 317.989
• Positive charged surface: 262.238
• Negative charged surface: 55.751
• Volume: 122.125
• Hydrophobic surface: 207.327
• Hydrophilic surface: 110.662

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