NCID-ZINC01639883

MMsINC code: MMs02282018

• Type: Ionized
• Formula: C₈H₁₈NO+
• SMILES: O1CC[NH+](CC1)C(C)(C)C
• InChI: InChI=1/C8H17NO/c1-8(2,3)9-4-6-10-7-5-9/h4-7H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=51.5569 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.238 g/mol
• logS: -0.73715
• SlogP: -0.3
• Reactive groups: 0

Topological Properties

• Globularity: 0.278874
• Sterimol/B1: 2.40986
• Sterimol/B2: 2.5199
• Sterimol/B3: 4.1812
• Sterimol/B4: 4.89769
• Sterimol/L: 9.31391

Surface and Volume Properties

• Accessible surface: 339.384
• Positive charged surface: 282.416
• Negative charged surface: 56.9678
• Volume: 168
• Hydrophobic surface: 268.315
• Hydrophilic surface: 71.069

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