PUBCHEM-ZINC05978045

MMsINC code: MMs03473402

• Type: Neutral
• Formula: C₂₁H₃₂O₄
• SMILES: OC1CC(=C)C(\C=C\C(=O)CCCCC)C1C\C=C\CCCC(O)=O
• InChI: InChI=1/C21H32O4/c1-3-4-7-10-17(22)13-14-18-16(2)15-20(23)19(18)11-8-5-6-9-12-21(24)25/h5,8,13-14,18-20,23H,2-4,6-7,9-12,15H2,1H3,(H,24,25)/b8-5+,14-13+/t18-,19+,20-/m0/s1

Potential Energy
Epot(MMFF94)=39.0557 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.483 g/mol
• logS: -3.95234
• SlogP: 4.4464
• Reactive groups: 1

Topological Properties

• Globularity: 0.0548327
• Sterimol/B1: 3.2215
• Sterimol/B2: 4.01872
• Sterimol/B3: 4.74826
• Sterimol/B4: 10.0128
• Sterimol/L: 18.6179

Surface and Volume Properties

• Accessible surface: 721.05
• Positive charged surface: 516.896
• Negative charged surface: 204.154
• Volume: 372
• Hydrophobic surface: 474.564
• Hydrophilic surface: 246.486

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