NCID-ZINC01599702

MMsINC code: MMs02252963

• Type: Ionized
• Formula: C₈H₁₈NO+
• SMILES: O=C(C([NH3+])CCCCC)C
• InChI: InChI=1/C8H17NO/c1-3-4-5-6-8(9)7(2)10/h8H,3-6,9H2,1-2H3/p+1/t8-/m1/s1

Potential Energy
Epot(MMFF94)=8.7961 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.238 g/mol
• logS: -1.67086
• SlogP: 0.7662
• Reactive groups: 0

Topological Properties

• Globularity: 0.0650261
• Sterimol/B1: 2.61397
• Sterimol/B2: 3.06897
• Sterimol/B3: 3.23039
• Sterimol/B4: 4.34292
• Sterimol/L: 12.7245

Surface and Volume Properties

• Accessible surface: 383.237
• Positive charged surface: 297.018
• Negative charged surface: 86.2191
• Volume: 171
• Hydrophobic surface: 266.804
• Hydrophilic surface: 116.433

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