ALFAAESAR-ZINC02560522

MMsINC code: MMs00023751

• Type: Neutral
• Formula: C₉H₁₇NO₃
• SMILES: O1CCN(CC1)CCC(OCC)=O
• InChI: InChI=1/C9H17NO3/c1-2-13-9(11)3-4-10-5-7-12-8-6-10/h2-8H2,1H3

Potential Energy
Epot(MMFF94)=32.1703 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 187.239 g/mol
• logS: -0.39721
• SlogP: 0.2718
• Reactive groups: 1

Topological Properties

• Globularity: 0.0452208
• Sterimol/B1: 2.73759
• Sterimol/B2: 3.33379
• Sterimol/B3: 3.44542
• Sterimol/B4: 4.13378
• Sterimol/L: 14.4246

Surface and Volume Properties

• Accessible surface: 417.77
• Positive charged surface: 346.008
• Negative charged surface: 71.7625
• Volume: 191.125
• Hydrophobic surface: 339.86
• Hydrophilic surface: 77.91

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• 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