PUBCHEM-ZINC05978180

MMsINC code: MMs03473520

• Type: Neutral
• Formula: C₂₀H₃₂O₄
• SMILES: O1C2CC(O)C(C\C=C\CCCC1=O)C2\C=C\C(O)CCCCC
• InChI: InChI=1/C20H32O4/c1-2-3-6-9-15(21)12-13-17-16-10-7-4-5-8-11-20(23)24-19(17)14-18(16)22/h4,7,12-13,15-19,21-22H,2-3,5-6,8-11,14H2,1H3/b7-4+,13-12+/t15-,16+,17+,18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=95.6919 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.472 g/mol
• logS: -3.17315
• SlogP: 3.5228
• Reactive groups: 0

Topological Properties

• Globularity: 0.0873244
• Sterimol/B1: 3.53798
• Sterimol/B2: 4.5135
• Sterimol/B3: 4.87087
• Sterimol/B4: 5.97538
• Sterimol/L: 16.7207

Surface and Volume Properties

• Accessible surface: 615.636
• Positive charged surface: 458.496
• Negative charged surface: 157.14
• Volume: 349.25
• Hydrophobic surface: 450.803
• Hydrophilic surface: 164.833

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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