ACROSORGANICS-ZINC01634093

MMsINC code: MMs00010005

• Type: Ionized
• Formula: C₆H₉O₂-
• SMILES: O=C([O-])C\C=C\CC
• InChI: InChI=1/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/p-1/b4-3+

Potential Energy
Epot(MMFF94)=13.5867 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 113.136 g/mol
• logS: -1.38405
• SlogP: 0.0926
• Reactive groups: 0

Topological Properties

• Globularity: 0.139589
• Sterimol/B1: 2.91969
• Sterimol/B2: 3.0634
• Sterimol/B3: 3.23577
• Sterimol/B4: 3.57757
• Sterimol/L: 10.1658

Surface and Volume Properties

• Accessible surface: 311.76
• Positive charged surface: 182.342
• Negative charged surface: 129.418
• Volume: 119.75
• Hydrophobic surface: 179.704
• Hydrophilic surface: 132.056

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