CHEMSTAR-ZINC02168183

MMsINC code: MMs01080416

• Type: Neutral
• Formula: C₇H₁₅NO₂
• SMILES: O(C(=O)CCCCCN)C
• InChI: InChI=1/C7H15NO2/c1-10-7(9)5-3-2-4-6-8/h2-6,8H2,1H3

Potential Energy
Epot(MMFF94)=3.61371 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.202 g/mol
• logS: -0.1773
• SlogP: 0.6785
• Reactive groups: 1

Topological Properties

• Globularity: 0.0353302
• Sterimol/B1: 2.49028
• Sterimol/B2: 2.56193
• Sterimol/B3: 2.79288
• Sterimol/B4: 3.12829
• Sterimol/L: 14.3286

Surface and Volume Properties

• Accessible surface: 383.002
• Positive charged surface: 319.073
• Negative charged surface: 63.9288
• Volume: 157.875
• Hydrophobic surface: 270.191
• Hydrophilic surface: 112.811

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