ACROSORGANICS-ZINC00897443

MMsINC code: MMs00008227

• Type: Neutral
• Formula: C₅H₈O₂
• SMILES: OC(=O)\C(=C\C)\C
• InChI: InChI=1/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+

Potential Energy
Epot(MMFF94)=7.61895 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 100.117 g/mol
• logS: -0.42996
• SlogP: 1.0372
• Reactive groups: 0

Topological Properties

• Globularity: 0.0604875
• Sterimol/B1: 2.37564
• Sterimol/B2: 2.51229
• Sterimol/B3: 3.31417
• Sterimol/B4: 3.67642
• Sterimol/L: 9.27589

Surface and Volume Properties

• Accessible surface: 273.631
• Positive charged surface: 163.694
• Negative charged surface: 109.937
• Volume: 104.375
• Hydrophobic surface: 161.608
• Hydrophilic surface: 112.023

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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