NCID-ZINC01555284

MMsINC code: MMs02219036

• Type: Neutral
• Formula: C₈H₁₇NO₂
• SMILES: O(C(=O)CCN(CC)CC)C
• InChI: InChI=1/C8H17NO2/c1-4-9(5-2)7-6-8(10)11-3/h4-7H2,1-3H3

Potential Energy
Epot(MMFF94)=14.0537 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.229 g/mol
• logS: -0.43294
• SlogP: 0.8913
• Reactive groups: 1

Topological Properties

• Globularity: 0.0728113
• Sterimol/B1: 2.22476
• Sterimol/B2: 2.54693
• Sterimol/B3: 3.3775
• Sterimol/B4: 6.55287
• Sterimol/L: 12.3638

Surface and Volume Properties

• Accessible surface: 389.891
• Positive charged surface: 309.084
• Negative charged surface: 80.8072
• Volume: 175.25
• Hydrophobic surface: 302.913
• Hydrophilic surface: 86.978

Pharmacophoric Properties

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