ASINEX-ZINC03163269

MMsINC code: MMs00287514

• Type: Neutral
• Formula: C₉H₁₇NO₂
• SMILES: O1CCN(CC1)CC(C=O)(C)C
• InChI: InChI=1/C9H17NO2/c1-9(2,8-11)7-10-3-5-12-6-4-10/h8H,3-7H2,1-2H3

Potential Energy
Epot(MMFF94)=59.3137 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 171.24 g/mol
• logS: -0.09792
• SlogP: 0.5437
• Reactive groups: 1

Topological Properties

• Globularity: 0.216536
• Sterimol/B1: 2.00703
• Sterimol/B2: 3.51145
• Sterimol/B3: 4.26725
• Sterimol/B4: 4.76711
• Sterimol/L: 10.6658

Surface and Volume Properties

• Accessible surface: 364.295
• Positive charged surface: 290.135
• Negative charged surface: 74.16
• Volume: 180
• Hydrophobic surface: 279.387
• Hydrophilic surface: 84.908

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