APOLLO-ZINC01693939

MMsINC code: MMs00049835

• Type: Ionized
• Formula: C₈H₁₈NO+
• SMILES: OCCC[NH+]1CCCCC1
• InChI: InChI=1/C8H17NO/c10-8-4-7-9-5-2-1-3-6-9/h10H,1-8H2/p+1

Potential Energy
Epot(MMFF94)=7.24735 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.238 g/mol
• logS: -0.21742
• SlogP: -0.5624
• Reactive groups: 0

Topological Properties

• Globularity: 0.106674
• Sterimol/B1: 3.04269
• Sterimol/B2: 3.11039
• Sterimol/B3: 3.52289
• Sterimol/B4: 4.04238
• Sterimol/L: 11.8692

Surface and Volume Properties

• Accessible surface: 364.235
• Positive charged surface: 314.365
• Negative charged surface: 49.8698
• Volume: 165
• Hydrophobic surface: 292.41
• Hydrophilic surface: 71.825

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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