PUBCHEM-ZINC05046290

MMsINC code: MMs03192896

• Type: Ionized
• Formula: C₈H₁₈NO+
• SMILES: O1CC[NH+](CC1)C(CC)C
• InChI: InChI=1/C8H17NO/c1-3-8(2)9-4-6-10-7-5-9/h8H,3-7H2,1-2H3/p+1/t8-/m1/s1

Potential Energy
Epot(MMFF94)=40.8879 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.238 g/mol
• logS: -0.61171
• SlogP: -0.3
• Reactive groups: 0

Topological Properties

• Globularity: 0.320571
• Sterimol/B1: 2.11426
• Sterimol/B2: 2.90267
• Sterimol/B3: 4.21814
• Sterimol/B4: 5.80841
• Sterimol/L: 9.58314

Surface and Volume Properties

• Accessible surface: 350.295
• Positive charged surface: 293.374
• Negative charged surface: 56.921
• Volume: 167.75
• Hydrophobic surface: 284.712
• Hydrophilic surface: 65.583

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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