SIAL-ZINC03074812

MMsINC code: MMs03914874

• Type: Neutral
• Formula: C₉H₁₄O₃
• SMILES: OC(=O)CCCCCC(=O)C=C
• InChI: InChI=1/C9H14O3/c1-2-8(10)6-4-3-5-7-9(11)12/h2H,1,3-7H2,(H,11,12)

Potential Energy
Epot(MMFF94)=8.08074 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 170.208 g/mol
• logS: -1.09656
• SlogP: 1.7766
• Reactive groups: 1

Topological Properties

• Globularity: 0.0246287
• Sterimol/B1: 2.37476
• Sterimol/B2: 2.37574
• Sterimol/B3: 2.89513
• Sterimol/B4: 3.32045
• Sterimol/L: 15.6235

Surface and Volume Properties

• Accessible surface: 404.548
• Positive charged surface: 258.78
• Negative charged surface: 145.767
• Volume: 174.625
• Hydrophobic surface: 235.923
• Hydrophilic surface: 168.625

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• 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