APOLLO-ZINC02539323

MMsINC code: MMs00053040

• Type: Ionized
• Formula: C₆H₁₆NO₂+
• SMILES: O(C(OC)C[NH+](C)C)C
• InChI: InChI=1/C6H15NO2/c1-7(2)5-6(8-3)9-4/h6H,5H2,1-4H3/p+1

Potential Energy
Epot(MMFF94)=27.5567 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.199 g/mol
• logS: 0.36995
• SlogP: -1.2502
• Reactive groups: 0

Topological Properties

• Globularity: 0.169637
• Sterimol/B1: 2.36367
• Sterimol/B2: 2.6479
• Sterimol/B3: 3.84635
• Sterimol/B4: 5.44099
• Sterimol/L: 9.54378

Surface and Volume Properties

• Accessible surface: 347.57
• Positive charged surface: 342.009
• Negative charged surface: 5.56147
• Volume: 152.625
• Hydrophobic surface: 285.082
• Hydrophilic surface: 62.488

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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