NCID-ZINC01683979

MMsINC code: MMs02317495

• Type: Neutral
• Formula: C₈H₁₅NO₂
• SMILES: O(C(=O)CCC)CCN1CC1
• InChI: InChI=1/C8H15NO2/c1-2-3-8(10)11-7-6-9-4-5-9/h2-7H2,1H3

Potential Energy
Epot(MMFF94)=23.1212 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.213 g/mol
• logS: -0.76979
• SlogP: 0.6453
• Reactive groups: 1

Topological Properties

• Globularity: 0.0456886
• Sterimol/B1: 2.82005
• Sterimol/B2: 2.82494
• Sterimol/B3: 3.1911
• Sterimol/B4: 4.47382
• Sterimol/L: 13.5103

Surface and Volume Properties

• Accessible surface: 394.611
• Positive charged surface: 288.838
• Negative charged surface: 105.774
• Volume: 170.625
• Hydrophobic surface: 331.455
• Hydrophilic surface: 63.156

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