PUBCHEM-ZINC02570839

MMsINC code: MMs02902667

• Type: Neutral
• Formula: C₈H₁₄O₂
• SMILES: OC(=O)C(CCC)CC=C
• InChI: InChI=1/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h3,7H,1,4-6H2,2H3,(H,9,10)/t7-/m1/s1

Potential Energy
Epot(MMFF94)=13.3204 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.198 g/mol
• logS: -1.70556
• SlogP: 2.0634
• Reactive groups: 0

Topological Properties

• Globularity: 0.085537
• Sterimol/B1: 2.99859
• Sterimol/B2: 3.07178
• Sterimol/B3: 3.21237
• Sterimol/B4: 5.00218
• Sterimol/L: 11.8743

Surface and Volume Properties

• Accessible surface: 355.625
• Positive charged surface: 237.146
• Negative charged surface: 118.479
• Volume: 154.5
• Hydrophobic surface: 208.82
• Hydrophilic surface: 146.805

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1