PUBCHEM-ZINC05978039

MMsINC code: MMs03473395

• Type: Neutral
• Formula: C₂₀H₃₂O₄
• SMILES: O1C(C\C=C\CCCCC)C1\C=C\C(O)C\C=C/CCCC(O)=O
• InChI: InChI=1/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/b9-7-,10-6+,16-15+/t17-,18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=43.5614 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.472 g/mol
• logS: -4.24427
• SlogP: 4.3987
• Reactive groups: 1

Topological Properties

• Globularity: 0.0434465
• Sterimol/B1: 2.41691
• Sterimol/B2: 5.08918
• Sterimol/B3: 5.12993
• Sterimol/B4: 7.56024
• Sterimol/L: 20.4403

Surface and Volume Properties

• Accessible surface: 742.688
• Positive charged surface: 528.257
• Negative charged surface: 214.431
• Volume: 364.875
• Hydrophobic surface: 509.512
• Hydrophilic surface: 233.176

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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