NCID-ZINC05049141

MMsINC code: MMs02433044

• Type: Ionized
• Formula: C₈H₁₆NO+
• SMILES: O=C1CCCCCCC1[NH3+]
• InChI: InChI=1/C8H15NO/c9-7-5-3-1-2-4-6-8(7)10/h7H,1-6,9H2/p+1/t7-/m0/s1

Potential Energy
Epot(MMFF94)=21.0922 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.222 g/mol
• logS: -1.25537
• SlogP: 0.5202
• Reactive groups: 0

Topological Properties

• Globularity: 0.224978
• Sterimol/B1: 2.83112
• Sterimol/B2: 3.19409
• Sterimol/B3: 3.70106
• Sterimol/B4: 5.37795
• Sterimol/L: 9.23702

Surface and Volume Properties

• Accessible surface: 334.443
• Positive charged surface: 268.327
• Negative charged surface: 66.1157
• Volume: 157.25
• Hydrophobic surface: 237.022
• Hydrophilic surface: 97.421

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