ALFAAESAR-ZINC01671851

MMsINC code: MMs00021695

• Type: Neutral
• Formula: C₆H₁₃NO₂
• SMILES: O(C(=O)CCCN)CC
• InChI: InChI=1/C6H13NO2/c1-2-9-6(8)4-3-5-7/h2-5,7H2,1H3

Potential Energy
Epot(MMFF94)=-0.0704076 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.175 g/mol
• logS: -0.10097
• SlogP: 0.2884
• Reactive groups: 1

Topological Properties

• Globularity: 0.038684
• Sterimol/B1: 2.40352
• Sterimol/B2: 2.43346
• Sterimol/B3: 2.60439
• Sterimol/B4: 3.5616
• Sterimol/L: 13.0899

Surface and Volume Properties

• Accessible surface: 353.848
• Positive charged surface: 277.06
• Negative charged surface: 76.788
• Volume: 140.25
• Hydrophobic surface: 221.243
• Hydrophilic surface: 132.605

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