ACROSORGANICS-ZINC01648357

MMsINC code: MMs00010246

• Type: Ionized
• Formula: C₅H₇O₂-
• SMILES: O=C([O-])CCC=C
• InChI: InChI=1/C5H8O2/c1-2-3-4-5(6)7/h2H,1,3-4H2,(H,6,7)/p-1

Potential Energy
Epot(MMFF94)=3.70617 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 99.109 g/mol
• logS: -0.7338
• SlogP: -0.2975
• Reactive groups: 0

Topological Properties

• Globularity: 0.121163
• Sterimol/B1: 2.37838
• Sterimol/B2: 3.00744
• Sterimol/B3: 3.03418
• Sterimol/B4: 3.25379
• Sterimol/L: 10.0277

Surface and Volume Properties

• Accessible surface: 278.617
• Positive charged surface: 149.596
• Negative charged surface: 129.021
• Volume: 102.875
• Hydrophobic surface: 131.447
• Hydrophilic surface: 147.17

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• 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