NCID-ZINC01686863

MMsINC code: MMs02319679

• Type: Ionized
• Formula: C₈H₁₆NO+
• SMILES: O=CCCC1[NH2+]CCCC1
• InChI: InChI=1/C8H15NO/c10-7-3-5-8-4-1-2-6-9-8/h7-9H,1-6H2/p+1/t8-/m1/s1

Potential Energy
Epot(MMFF94)=7.53301 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.222 g/mol
• logS: -0.20348
• SlogP: 0.0814
• Reactive groups: 1

Topological Properties

• Globularity: 0.11444
• Sterimol/B1: 2.5791
• Sterimol/B2: 2.75281
• Sterimol/B3: 3.12311
• Sterimol/B4: 4.88739
• Sterimol/L: 11.7842

Surface and Volume Properties

• Accessible surface: 354.248
• Positive charged surface: 288.712
• Negative charged surface: 65.5358
• Volume: 157.875
• Hydrophobic surface: 257.981
• Hydrophilic surface: 96.267

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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