ACROSORGANICS-ZINC00897443

MMsINC code: MMs00008228

• Type: Ionized
• Formula: C₅H₇O₂-
• SMILES: O=C([O-])\C(=C\C)\C
• InChI: InChI=1/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/p-1/b4-3+

Potential Energy
Epot(MMFF94)=9.14162 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 99.109 g/mol
• logS: -0.69041
• SlogP: -0.2975
• Reactive groups: 0

Topological Properties

• Globularity: 0.0791062
• Sterimol/B1: 2.35861
• Sterimol/B2: 2.40408
• Sterimol/B3: 3.46243
• Sterimol/B4: 4.06475
• Sterimol/L: 8.79624

Surface and Volume Properties

• Accessible surface: 270.619
• Positive charged surface: 144.351
• Negative charged surface: 126.268
• Volume: 103.25
• Hydrophobic surface: 162.534
• Hydrophilic surface: 108.085

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