PUBCHEM-ZINC06020793

MMsINC code: MMs03495972

• Type: Neutral
• Formula: C₇H₁₇NO₂
• SMILES: OCC(N(C(CO)C)C)C
• InChI: InChI=1/C7H17NO2/c1-6(4-9)8(3)7(2)5-10/h6-7,9-10H,4-5H2,1-3H3/t6-,7+

Potential Energy
Epot(MMFF94)=62.262 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 147.218 g/mol
• logS: 0.26223
• SlogP: -0.3202
• Reactive groups: 0

Topological Properties

• Globularity: 0.292785
• Sterimol/B1: 2.19194
• Sterimol/B2: 3.54262
• Sterimol/B3: 3.81437
• Sterimol/B4: 4.72788
• Sterimol/L: 9.6068

Surface and Volume Properties

• Accessible surface: 345.002
• Positive charged surface: 290.994
• Negative charged surface: 54.0086
• Volume: 160
• Hydrophobic surface: 225.227
• Hydrophilic surface: 119.775

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1