PUBCHEM-ZINC06002696

MMsINC code: MMs03484617

• Type: Ionized
• Formula: C₈H₁₈NO+
• SMILES: O=C(C(CC)C)C[NH+](C)C
• InChI: InChI=1/C8H17NO/c1-5-7(2)8(10)6-9(3)4/h7H,5-6H2,1-4H3/p+1/t7-/m0/s1

Potential Energy
Epot(MMFF94)=20.1897 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.238 g/mol
• logS: -0.72151
• SlogP: -0.2539
• Reactive groups: 1

Topological Properties

• Globularity: 0.10159
• Sterimol/B1: 2.80304
• Sterimol/B2: 2.96707
• Sterimol/B3: 3.39015
• Sterimol/B4: 4.15758
• Sterimol/L: 11.984

Surface and Volume Properties

• Accessible surface: 375.141
• Positive charged surface: 313.616
• Negative charged surface: 61.5244
• Volume: 174.375
• Hydrophobic surface: 262.281
• Hydrophilic surface: 112.86

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