PUBCHEM-ZINC06855296

MMsINC code: MMs03875166

• Type: Ionized
• Formula: C₈H₁₈NO+
• SMILES: OCCCC1CCC[NH2+]C1
• InChI: InChI=1/C8H17NO/c10-6-2-4-8-3-1-5-9-7-8/h8-10H,1-7H2/p+1/t8-/m0/s1

Potential Energy
Epot(MMFF94)=8.36901 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.238 g/mol
• logS: -0.1628
• SlogP: -0.2677
• Reactive groups: 0

Topological Properties

• Globularity: 0.0957479
• Sterimol/B1: 2.57935
• Sterimol/B2: 2.79755
• Sterimol/B3: 3.31024
• Sterimol/B4: 4.57372
• Sterimol/L: 11.9492

Surface and Volume Properties

• Accessible surface: 363.075
• Positive charged surface: 319.987
• Negative charged surface: 43.0884
• Volume: 164.75
• Hydrophobic surface: 261.705
• Hydrophilic surface: 101.37

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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