ASINEX-ZINC02510456

MMsINC code: MMs00274202

• Type: Neutral
• Formula: C₈H₁₃NO₂
• SMILES: o1cccc1CNCCCO
• InChI: InChI=1/C8H13NO2/c10-5-2-4-9-7-8-3-1-6-11-8/h1,3,6,9-10H,2,4-5,7H2

Potential Energy
Epot(MMFF94)=12.5974 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 155.197 g/mol
• logS: -0.87618
• SlogP: 1.018
• Reactive groups: 0

Topological Properties

• Globularity: 0.0707138
• Sterimol/B1: 2.62824
• Sterimol/B2: 2.66904
• Sterimol/B3: 3.58
• Sterimol/B4: 3.63175
• Sterimol/L: 13.6253

Surface and Volume Properties

• Accessible surface: 381.779
• Positive charged surface: 258.677
• Negative charged surface: 123.103
• Volume: 161.875
• Hydrophobic surface: 290.724
• Hydrophilic surface: 91.055

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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