NCID-ZINC01727082

MMsINC code: MMs02350713

• Type: Ionized
• Formula: C₈H₁₈NO+
• SMILES: OCCCC1[NH2+]CCCC1
• InChI: InChI=1/C8H17NO/c10-7-3-5-8-4-1-2-6-9-8/h8-10H,1-7H2/p+1/t8-/m1/s1

Potential Energy
Epot(MMFF94)=6.10135 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.238 g/mol
• logS: -0.28824
• SlogP: -0.1252
• Reactive groups: 0

Topological Properties

• Globularity: 0.0890241
• Sterimol/B1: 2.60081
• Sterimol/B2: 2.88128
• Sterimol/B3: 3.12112
• Sterimol/B4: 4.86035
• Sterimol/L: 11.9223

Surface and Volume Properties

• Accessible surface: 363.225
• Positive charged surface: 314.039
• Negative charged surface: 49.1858
• Volume: 164
• Hydrophobic surface: 280.383
• Hydrophilic surface: 82.842

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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