PUBCHEM-ZINC02015772

MMsINC code: MMs02852061

• Type: Neutral
• Formula: C₇H₁₃NO₂
• SMILES: O(C(=O)CN1CCCC1)C
• InChI: InChI=1/C7H13NO2/c1-10-7(9)6-8-4-2-3-5-8/h2-6H2,1H3

Potential Energy
Epot(MMFF94)=33.1377 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.186 g/mol
• logS: -0.44898
• SlogP: 0.2552
• Reactive groups: 1

Topological Properties

• Globularity: 0.0731856
• Sterimol/B1: 2.73761
• Sterimol/B2: 3.03118
• Sterimol/B3: 3.12874
• Sterimol/B4: 3.66709
• Sterimol/L: 11.846

Surface and Volume Properties

• Accessible surface: 349.198
• Positive charged surface: 293.375
• Negative charged surface: 55.8232
• Volume: 147.375
• Hydrophobic surface: 304.477
• Hydrophilic surface: 44.721

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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