ACROSORGANICS-ZINC03861019

MMsINC code: MMs00015709

• Type: Neutral
• Formula: C₅H₉NO₂
• SMILES: O(C(=O)\C=C(\N)/C)C
• InChI: InChI=1/C5H9NO2/c1-4(6)3-5(7)8-2/h3H,6H2,1-2H3/b4-3-

Potential Energy
Epot(MMFF94)=23.9446 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 115.132 g/mol
• logS: -0.2688
• SlogP: 0.0219
• Reactive groups: 0

Topological Properties

• Globularity: 0.0314211
• Sterimol/B1: 2.35176
• Sterimol/B2: 2.49029
• Sterimol/B3: 2.66445
• Sterimol/B4: 3.96068
• Sterimol/L: 10.567

Surface and Volume Properties

• Accessible surface: 300.79
• Positive charged surface: 218.964
• Negative charged surface: 81.8263
• Volume: 114.375
• Hydrophobic surface: 214.408
• Hydrophilic surface: 86.382

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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