PUBCHEM-ZINC05020034

MMsINC code: MMs03190084

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=7.80102 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: 0.0655461
• Sterimol/B1: 2.56692
• Sterimol/B2: 2.77134
• Sterimol/B3: 3.09894
• Sterimol/B4: 3.75635
• Sterimol/L: 12.0905

Surface and Volume Properties

• Accessible surface: 345.596
• Positive charged surface: 260.933
• Negative charged surface: 84.663
• Volume: 140
• Hydrophobic surface: 211.263
• Hydrophilic surface: 134.333

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