ASINEX-ZINC04384362

MMsINC code: MMs00329038

• Type: Ionized
• Formula: C₈H₁₈NO₂+
• SMILES: O1CCCCC1COCC[NH3+]
• InChI: InChI=1/C8H17NO2/c9-4-6-10-7-8-3-1-2-5-11-8/h8H,1-7,9H2/p+1/t8-/m1/s1

Potential Energy
Epot(MMFF94)=21.3087 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.237 g/mol
• logS: -0.29694
• SlogP: -0.186
• Reactive groups: 0

Topological Properties

• Globularity: 0.0685332
• Sterimol/B1: 2.5735
• Sterimol/B2: 3.19971
• Sterimol/B3: 3.2236
• Sterimol/B4: 4.53002
• Sterimol/L: 12.0367

Surface and Volume Properties

• Accessible surface: 390.657
• Positive charged surface: 360.49
• Negative charged surface: 30.1675
• Volume: 174.375
• Hydrophobic surface: 306.982
• Hydrophilic surface: 83.675

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1