PUBCHEM-ZINC05962407

MMsINC code: MMs03462678

• Type: Ionized
• Formula: C₈H₁₈NO+
• SMILES: OC(C)(C)C1[NH2+]CCCC1
• InChI: InChI=1/C8H17NO/c1-8(2,10)7-5-3-4-6-9-7/h7,9-10H,3-6H2,1-2H3/p+1/t7-/m1/s1

Potential Energy
Epot(MMFF94)=18.9314 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.238 g/mol
• logS: -0.53912
• SlogP: -0.1268
• Reactive groups: 0

Topological Properties

• Globularity: 0.173047
• Sterimol/B1: 2.34376
• Sterimol/B2: 3.03456
• Sterimol/B3: 3.36825
• Sterimol/B4: 4.94708
• Sterimol/L: 10.2082

Surface and Volume Properties

• Accessible surface: 347.28
• Positive charged surface: 288.016
• Negative charged surface: 59.2632
• Volume: 163.75
• Hydrophobic surface: 256.102
• Hydrophilic surface: 91.178

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