NCID-ZINC01555284

MMsINC code: MMs02219037

• Type: Ionized
• Formula: C₈H₁₈NO₂+
• SMILES: O(C(=O)CC[NH+](CC)CC)C
• InChI: InChI=1/C8H17NO2/c1-4-9(5-2)7-6-8(10)11-3/h4-7H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=5.24862 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.237 g/mol
• logS: -0.40855
• SlogP: -0.5258
• Reactive groups: 1

Topological Properties

• Globularity: 0.093283
• Sterimol/B1: 2.2297
• Sterimol/B2: 2.50819
• Sterimol/B3: 3.63972
• Sterimol/B4: 6.69926
• Sterimol/L: 12.1134

Surface and Volume Properties

• Accessible surface: 397.755
• Positive charged surface: 319.573
• Negative charged surface: 78.1823
• Volume: 182.375
• Hydrophobic surface: 297.389
• Hydrophilic surface: 100.366

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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