APOLLO-ZINC02159530

MMsINC code: MMs00050809

• Type: Neutral
• Formula: C₆H₁₅NO₂
• SMILES: OCC(NCCO)(C)C
• InChI: InChI=1/C6H15NO2/c1-6(2,5-9)7-3-4-8/h7-9H,3-5H2,1-2H3

Potential Energy
Epot(MMFF94)=36.1108 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.191 g/mol
• logS: 0.39318
• SlogP: -0.6608
• Reactive groups: 0

Topological Properties

• Globularity: 0.225258
• Sterimol/B1: 2.00849
• Sterimol/B2: 3.31237
• Sterimol/B3: 3.69078
• Sterimol/B4: 4.80506
• Sterimol/L: 10.5613

Surface and Volume Properties

• Accessible surface: 336.246
• Positive charged surface: 269.755
• Negative charged surface: 66.4905
• Volume: 145.375
• Hydrophobic surface: 193.466
• Hydrophilic surface: 142.78

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• 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