NCID-ZINC01766394

MMsINC code: MMs02369857

• Type: Neutral
• Formula: C₈H₁₇NO₂
• SMILES: O(C(=O)CCCNC(C)C)C
• InChI: InChI=1/C8H17NO2/c1-7(2)9-6-4-5-8(10)11-3/h7,9H,4-6H2,1-3H3

Potential Energy
Epot(MMFF94)=2.9488 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.229 g/mol
• logS: -0.50376
• SlogP: 0.9376
• Reactive groups: 1

Topological Properties

• Globularity: 0.0516319
• Sterimol/B1: 2.27199
• Sterimol/B2: 2.54127
• Sterimol/B3: 3.57445
• Sterimol/B4: 4.71443
• Sterimol/L: 14.4137

Surface and Volume Properties

• Accessible surface: 407.046
• Positive charged surface: 321.867
• Negative charged surface: 85.1793
• Volume: 177.5
• Hydrophobic surface: 305.557
• Hydrophilic surface: 101.489

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