PUBCHEM-ZINC05550758

MMsINC code: MMs03304570

• Type: Neutral
• Formula: C₂₁H₃₂O₅
• SMILES: OC1CC2C(C1\C=C\C(O)CCCCC)C(=O)/C(/C2)=C\CCCC(O)=O
• InChI: InChI=1/C21H32O5/c1-2-3-4-8-16(22)10-11-17-18(23)13-15-12-14(21(26)20(15)17)7-5-6-9-19(24)25/h7,10-11,15-18,20,22-23H,2-6,8-9,12-13H2,1H3,(H,24,25)/b11-10+,14-7+/t15-,16-,17-,18+,20-/m0/s1

Potential Energy
Epot(MMFF94)=48.8701 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.482 g/mol
• logS: -2.85824
• SlogP: 3.2511
• Reactive groups: 1

Topological Properties

• Globularity: 0.0308657
• Sterimol/B1: 3.01778
• Sterimol/B2: 3.81815
• Sterimol/B3: 4.44378
• Sterimol/B4: 4.6979
• Sterimol/L: 24.7482

Surface and Volume Properties

• Accessible surface: 706.634
• Positive charged surface: 514.06
• Negative charged surface: 192.574
• Volume: 372.25
• Hydrophobic surface: 448.453
• Hydrophilic surface: 258.181

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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