ACROSORGANICS-ZINC01693960

MMsINC code: MMs00011244

• Type: Ionized
• Formula: C₈H₁₃O₂-
• SMILES: O=C([O-])\C=C/CCCCC
• InChI: InChI=1/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/p-1/b7-6-

Potential Energy
Epot(MMFF94)=6.34777 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.19 g/mol
• logS: -2.73434
• SlogP: 0.8728
• Reactive groups: 0

Topological Properties

• Globularity: 0.0713379
• Sterimol/B1: 2.99236
• Sterimol/B2: 3.27749
• Sterimol/B3: 3.30441
• Sterimol/B4: 3.87871
• Sterimol/L: 12.7876

Surface and Volume Properties

• Accessible surface: 371.035
• Positive charged surface: 237.91
• Negative charged surface: 133.125
• Volume: 155.125
• Hydrophobic surface: 229.811
• Hydrophilic surface: 141.224

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