NCID-ZINC01555365

MMsINC code: MMs02219083

• Type: Neutral
• Formula: C₈H₁₇NO₂
• SMILES: O(C(=O)CCCCCN)CC
• InChI: InChI=1/C8H17NO2/c1-2-11-8(10)6-4-3-5-7-9/h2-7,9H2,1H3

Potential Energy
Epot(MMFF94)=1.45657 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.229 g/mol
• logS: -0.50451
• SlogP: 1.0686
• Reactive groups: 1

Topological Properties

• Globularity: 0.0286419
• Sterimol/B1: 2.42301
• Sterimol/B2: 2.4259
• Sterimol/B3: 2.58376
• Sterimol/B4: 3.54018
• Sterimol/L: 15.5843

Surface and Volume Properties

• Accessible surface: 413.295
• Positive charged surface: 329.334
• Negative charged surface: 83.9605
• Volume: 176
• Hydrophobic surface: 283.186
• Hydrophilic surface: 130.109

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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