NCID-ZINC05202740

MMsINC code: MMs02448263

• Type: Ionized
• Formula: C₈H₁₆NO+
• SMILES: O=C(CC)C1[NH2+]CCCC1
• InChI: InChI=1/C8H15NO/c1-2-8(10)7-5-3-4-6-9-7/h7,9H,2-6H2,1H3/p+1/t7-/m0/s1

Potential Energy
Epot(MMFF94)=9.96646 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.222 g/mol
• logS: -0.62772
• SlogP: 0.0814
• Reactive groups: 1

Topological Properties

• Globularity: 0.095385
• Sterimol/B1: 2.7827
• Sterimol/B2: 3.00235
• Sterimol/B3: 3.3722
• Sterimol/B4: 3.86429
• Sterimol/L: 11.5539

Surface and Volume Properties

• Accessible surface: 349.829
• Positive charged surface: 283.401
• Negative charged surface: 66.4276
• Volume: 159.625
• Hydrophobic surface: 263.061
• Hydrophilic surface: 86.768

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