PUBCHEM-ZINC04202771

MMsINC code: MMs03099033

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=23.2286 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: 0.14102
• Sterimol/B1: 2.44777
• Sterimol/B2: 2.89218
• Sterimol/B3: 3.17078
• Sterimol/B4: 5.84567
• Sterimol/L: 10.2872

Surface and Volume Properties

• Accessible surface: 329.888
• Positive charged surface: 276.729
• Negative charged surface: 53.159
• Volume: 146.25
• Hydrophobic surface: 250.748
• Hydrophilic surface: 79.14

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