NCID-ZINC04887607

MMsINC code: MMs02412932

• Type: Neutral
• Formula: C₆H₁₃NO₂
• SMILES: O(C(=O)CC(N)C)CC
• InChI: InChI=1/C6H13NO2/c1-3-9-6(8)4-5(2)7/h5H,3-4,7H2,1-2H3/t5-/m1/s1

Potential Energy
Epot(MMFF94)=3.00139 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.175 g/mol
• logS: -0.22641
• SlogP: 0.2868
• Reactive groups: 1

Topological Properties

• Globularity: 0.0550421
• Sterimol/B1: 2.55266
• Sterimol/B2: 2.7242
• Sterimol/B3: 2.94147
• Sterimol/B4: 3.73296
• Sterimol/L: 12.0955

Surface and Volume Properties

• Accessible surface: 342.53
• Positive charged surface: 257.361
• Negative charged surface: 85.1693
• Volume: 139.625
• Hydrophobic surface: 214.953
• Hydrophilic surface: 127.577

Pharmacophoric Properties

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