ACROSORGANICS-ZINC01673440

MMsINC code: MMs00010584

• Type: Ionized
• Formula: C₅H₇O₂-
• SMILES: O=C([O-])C1CCC1
• InChI: InChI=1/C5H8O2/c6-5(7)4-2-1-3-4/h4H,1-3H2,(H,6,7)/p-1

Potential Energy
Epot(MMFF94)=13.1921 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 99.109 g/mol
• logS: -0.67091
• SlogP: -0.4636
• Reactive groups: 0

Topological Properties

• Globularity: 0.254186
• Sterimol/B1: 2.59152
• Sterimol/B2: 3.11208
• Sterimol/B3: 3.44371
• Sterimol/B4: 3.44418
• Sterimol/L: 8.05156

Surface and Volume Properties

• Accessible surface: 260.535
• Positive charged surface: 18.6418
• Negative charged surface: 71.611
• Volume: 96.75
• Hydrophobic surface: 172.533
• Hydrophilic surface: 88.002

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