ASINEX-ZINC06674255

MMsINC code: MMs00441958

• Type: Neutral
• Formula: C₉H₁₇NO₂
• SMILES: O1CCCCC1OC1CCNC1
• InChI: InChI=1/C9H17NO2/c1-2-6-11-9(3-1)12-8-4-5-10-7-8/h8-10H,1-7H2/t8-,9-/m0/s1

Potential Energy
Epot(MMFF94)=20.9439 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 171.24 g/mol
• logS: -0.62825
• SlogP: 0.8915
• Reactive groups: 0

Topological Properties

• Globularity: 0.119365
• Sterimol/B1: 2.85171
• Sterimol/B2: 3.4355
• Sterimol/B3: 3.63653
• Sterimol/B4: 4.87144
• Sterimol/L: 12.2646

Surface and Volume Properties

• Accessible surface: 389.531
• Positive charged surface: 333.864
• Negative charged surface: 55.667
• Volume: 179
• Hydrophobic surface: 345.752
• Hydrophilic surface: 43.779

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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