IBS-ZINC02275245

MMsINC code: MMs01821591

• Type: Neutral
• Formula: C₈H₁₉NO₂
• SMILES: O(CC(O)CN(CC)CC)C
• InChI: InChI=1/C8H19NO2/c1-4-9(5-2)6-8(10)7-11-3/h8,10H,4-7H2,1-3H3/t8-/m1/s1

Potential Energy
Epot(MMFF94)=40.2442 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 161.245 g/mol
• logS: -0.08295
• SlogP: 0.3355
• Reactive groups: 0

Topological Properties

• Globularity: 0.0941678
• Sterimol/B1: 2.52041
• Sterimol/B2: 2.99601
• Sterimol/B3: 3.49221
• Sterimol/B4: 6.21874
• Sterimol/L: 12.2298

Surface and Volume Properties

• Accessible surface: 403.019
• Positive charged surface: 333.546
• Negative charged surface: 69.4733
• Volume: 183
• Hydrophobic surface: 312.59
• Hydrophilic surface: 90.429

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• 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