NCID-ZINC01683981

MMsINC code: MMs02317499

• Type: Neutral
• Formula: C₆H₁₁NO₂
• SMILES: O(C(=O)C)CCN1CC1
• InChI: InChI=1/C6H11NO2/c1-6(8)9-5-4-7-2-3-7/h2-5H2,1H3

Potential Energy
Epot(MMFF94)=23.3676 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.159 g/mol
• logS: -0.0528
• SlogP: -0.1349
• Reactive groups: 1

Topological Properties

• Globularity: 0.0748418
• Sterimol/B1: 2.76189
• Sterimol/B2: 2.81708
• Sterimol/B3: 2.92601
• Sterimol/B4: 4.44207
• Sterimol/L: 11.065

Surface and Volume Properties

• Accessible surface: 335.309
• Positive charged surface: 229.536
• Negative charged surface: 105.773
• Volume: 134.875
• Hydrophobic surface: 286.216
• Hydrophilic surface: 49.093

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