PUBCHEM-ZINC05601330

MMsINC code: MMs03320723

• Type: Ionized
• Formula: C₈H₁₁O₂-
• SMILES: O=C([O-])\C=C\CCC(C)=C
• InChI: InChI=1/C8H12O2/c1-7(2)5-3-4-6-8(9)10/h4,6H,1,3,5H2,2H3,(H,9,10)/p-1/b6-4+

Potential Energy
Epot(MMFF94)=11.8131 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 139.174 g/mol
• logS: -2.19692
• SlogP: 0.6488
• Reactive groups: 0

Topological Properties

• Globularity: 0.078122
• Sterimol/B1: 2.22729
• Sterimol/B2: 2.5303
• Sterimol/B3: 3.1101
• Sterimol/B4: 4.77396
• Sterimol/L: 12.1692

Surface and Volume Properties

• Accessible surface: 360.325
• Positive charged surface: 194.717
• Negative charged surface: 165.608
• Volume: 152.375
• Hydrophobic surface: 201.517
• Hydrophilic surface: 158.808

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