MDPI-ZINC03847174

MMsINC code: MMs02180615

• Type: Ionized
• Formula: C₉H₁₆NO+
• SMILES: O=C1CC2[NH+](CC1)CCCC2
• InChI: InChI=1/C9H15NO/c11-9-4-6-10-5-2-1-3-8(10)7-9/h8H,1-7H2/p+1/t8-/m0/s1

Potential Energy
Epot(MMFF94)=6.66971 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.233 g/mol
• logS: -0.46222
• SlogP: -0.2133
• Reactive groups: 0

Topological Properties

• Globularity: 0.157249
• Sterimol/B1: 2.69291
• Sterimol/B2: 3.0992
• Sterimol/B3: 3.39362
• Sterimol/B4: 4.58201
• Sterimol/L: 10.0526

Surface and Volume Properties

• Accessible surface: 343.226
• Positive charged surface: 271.75
• Negative charged surface: 71.4755
• Volume: 166.75
• Hydrophobic surface: 278.078
• Hydrophilic surface: 65.148

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