NCID-ZINC01736020

MMsINC code: MMs02357720

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

Potential Energy
Epot(MMFF94)=21.7038 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.229 g/mol
• logS: -0.62095
• SlogP: 0.8913
• Reactive groups: 1

Topological Properties

• Globularity: 0.0858736
• Sterimol/B1: 2.82925
• Sterimol/B2: 3.45316
• Sterimol/B3: 3.4833
• Sterimol/B4: 4.19102
• Sterimol/L: 13.4772

Surface and Volume Properties

• Accessible surface: 404.526
• Positive charged surface: 345.839
• Negative charged surface: 58.6871
• Volume: 176
• Hydrophobic surface: 345.338
• Hydrophilic surface: 59.188

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