NCID-ZINC01684566

MMsINC code: MMs02317960

• Type: Neutral
• Formula: C₈H₁₉NO₄
• SMILES: OCC(N(CCO)CCO)(CO)C
• InChI: InChI=1/C8H19NO4/c1-8(6-12,7-13)9(2-4-10)3-5-11/h10-13H,2-7H2,1H3

Potential Energy
Epot(MMFF94)=116.17 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 193.243 g/mol
• logS: 0.99452
• SlogP: -1.9837
• Reactive groups: 0

Topological Properties

• Globularity: 0.44595
• Sterimol/B1: 2.37835
• Sterimol/B2: 3.45311
• Sterimol/B3: 4.82861
• Sterimol/B4: 5.00301
• Sterimol/L: 9.20562

Surface and Volume Properties

• Accessible surface: 385.896
• Positive charged surface: 337.481
• Negative charged surface: 48.4143
• Volume: 189.125
• Hydrophobic surface: 214.333
• Hydrophilic surface: 171.563

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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