PUBCHEM-ZINC04202768

MMsINC code: MMs03099027

• Type: Neutral
• Formula: C₇H₁₃NO₂
• SMILES: O(C(=O)C1CNCC1C)C
• InChI: InChI=1/C7H13NO2/c1-5-3-8-4-6(5)7(9)10-2/h5-6,8H,3-4H2,1-2H3/t5-,6+/m1/s1

Potential Energy
Epot(MMFF94)=21.3786 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.186 g/mol
• logS: -0.07451
• SlogP: 0.0149
• Reactive groups: 0

Topological Properties

• Globularity: 0.139664
• Sterimol/B1: 2.44946
• Sterimol/B2: 2.7548
• Sterimol/B3: 3.4047
• Sterimol/B4: 5.79625
• Sterimol/L: 10.3105

Surface and Volume Properties

• Accessible surface: 331.141
• Positive charged surface: 275.93
• Negative charged surface: 55.2116
• Volume: 148.25
• Hydrophobic surface: 249.316
• Hydrophilic surface: 81.825

Pharmacophoric Properties

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