PUBCHEM-ZINC05523633

MMsINC code: MMs03296822

• Type: Ionized
• Formula: C₉H₁₅O₂-
• SMILES: O=C([O-])\C=C(/CCCCC)\C
• InChI: InChI=1/C9H16O2/c1-3-4-5-6-8(2)7-9(10)11/h7H,3-6H2,1-2H3,(H,10,11)/p-1/b8-7+

Potential Energy
Epot(MMFF94)=8.50735 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 155.217 g/mol
• logS: -3.06474
• SlogP: 1.2629
• Reactive groups: 0

Topological Properties

• Globularity: 0.076112
• Sterimol/B1: 3.09287
• Sterimol/B2: 3.35286
• Sterimol/B3: 3.37964
• Sterimol/B4: 3.71581
• Sterimol/L: 13.462

Surface and Volume Properties

• Accessible surface: 391.226
• Positive charged surface: 252.435
• Negative charged surface: 138.791
• Volume: 171.125
• Hydrophobic surface: 265.348
• Hydrophilic surface: 125.878

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