PUBCHEM-ZINC05630999

MMsINC code: MMs03329175

• Type: Ionized
• Formula: C₁₀H₁₈NO+
• SMILES: OCCC#CC[NH+]1CCCCC1
• InChI: InChI=1/C10H17NO/c12-10-6-2-5-9-11-7-3-1-4-8-11/h12H,1,3-4,6-10H2/p+1

Potential Energy
Epot(MMFF94)=3.81423 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.26 g/mol
• logS: -0.82581
• SlogP: -0.558992
• Reactive groups: 0

Topological Properties

• Globularity: 0.0628807
• Sterimol/B1: 3.21083
• Sterimol/B2: 3.24003
• Sterimol/B3: 3.35405
• Sterimol/B4: 4.51074
• Sterimol/L: 14.0193

Surface and Volume Properties

• Accessible surface: 421.625
• Positive charged surface: 352.162
• Negative charged surface: 69.463
• Volume: 192.125
• Hydrophobic surface: 314.749
• Hydrophilic surface: 106.876

Pharmacophoric Properties

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