PUBCHEM-ZINC05046296

MMsINC code: MMs03192898

• Type: Ionized
• Formula: C₈H₁₈NO+
• SMILES: O1CC[NH+](CC1)C(CC)C
• InChI: InChI=1/C8H17NO/c1-3-8(2)9-4-6-10-7-5-9/h8H,3-7H2,1-2H3/p+1/t8-/m0/s1

Potential Energy
Epot(MMFF94)=40.8876 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.238 g/mol
• logS: -0.61171
• SlogP: -0.3
• Reactive groups: 0

Topological Properties

• Globularity: 0.320611
• Sterimol/B1: 2.11407
• Sterimol/B2: 2.90382
• Sterimol/B3: 4.21806
• Sterimol/B4: 5.80872
• Sterimol/L: 9.58357

Surface and Volume Properties

• Accessible surface: 349.635
• Positive charged surface: 293.237
• Negative charged surface: 56.3978
• Volume: 167.75
• Hydrophobic surface: 285.192
• Hydrophilic surface: 64.443

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