PUBCHEM-ZINC05819560

MMsINC code: MMs03398661

• Type: Ionized
• Formula: C₈H₁₃O₂-
• SMILES: O=C([O-])CCC(CCC)=C
• InChI: InChI=1/C8H14O2/c1-3-4-7(2)5-6-8(9)10/h2-6H2,1H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=5.37463 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.19 g/mol
• logS: -2.09464
• SlogP: 0.8728
• Reactive groups: 0

Topological Properties

• Globularity: 0.141096
• Sterimol/B1: 2.63124
• Sterimol/B2: 2.78088
• Sterimol/B3: 3.11291
• Sterimol/B4: 5.57051
• Sterimol/L: 10.9965

Surface and Volume Properties

• Accessible surface: 360.167
• Positive charged surface: 218.162
• Negative charged surface: 142.005
• Volume: 155
• Hydrophobic surface: 206.844
• Hydrophilic surface: 153.323

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