NCID-ZINC01710095

MMsINC code: MMs02337335

• Type: Ionized
• Formula: C₉H₁₈NO₂+
• SMILES: OCC#CC[NH+](C(C)C)CCO
• InChI: InChI=1/C9H17NO2/c1-9(2)10(6-8-12)5-3-4-7-11/h9,11-12H,5-8H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=13.1198 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.248 g/mol
• logS: -0.64162
• SlogP: -1.73229
• Reactive groups: 0

Topological Properties

• Globularity: 0.246332
• Sterimol/B1: 2.26985
• Sterimol/B2: 3.686
• Sterimol/B3: 5.12135
• Sterimol/B4: 5.13691
• Sterimol/L: 11.3687

Surface and Volume Properties

• Accessible surface: 406.513
• Positive charged surface: 319.896
• Negative charged surface: 86.617
• Volume: 193
• Hydrophobic surface: 230.747
• Hydrophilic surface: 175.766

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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