NCID-ZINC01692996

MMsINC code: MMs02324599

• Type: Ionized
• Formula: C₈H₁₈NO+
• SMILES: OC(CC)C1[NH2+]CCCC1
• InChI: InChI=1/C8H17NO/c1-2-8(10)7-5-3-4-6-9-7/h7-10H,2-6H2,1H3/p+1/t7-,8+/m1/s1

Potential Energy
Epot(MMFF94)=19.6477 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.238 g/mol
• logS: -0.41368
• SlogP: -0.1268
• Reactive groups: 0

Topological Properties

• Globularity: 0.0976566
• Sterimol/B1: 2.7348
• Sterimol/B2: 3.01886
• Sterimol/B3: 3.55751
• Sterimol/B4: 4.08352
• Sterimol/L: 11.3611

Surface and Volume Properties

• Accessible surface: 355.913
• Positive charged surface: 298.906
• Negative charged surface: 57.0067
• Volume: 164.875
• Hydrophobic surface: 269.228
• Hydrophilic surface: 86.685

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1