PUBCHEM-ZINC05820783

MMsINC code: MMs03399768

• Type: Neutral
• Formula: C₂₁H₃₄O₄
• SMILES: OC1CC(=C)C(C\C=C\CCCC(O)=O)C1\C=C\C(O)CCCCC
• InChI: InChI=1/C21H34O4/c1-3-4-7-10-17(22)13-14-19-18(16(2)15-20(19)23)11-8-5-6-9-12-21(24)25/h5,8,13-14,17-20,22-23H,2-4,6-7,9-12,15H2,1H3,(H,24,25)/b8-5+,14-13+/t17-,18-,19+,20+/m0/s1

Potential Energy
Epot(MMFF94)=44.0358 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.499 g/mol
• logS: -3.7319
• SlogP: 4.2382
• Reactive groups: 0

Topological Properties

• Globularity: 0.0750196
• Sterimol/B1: 2.9138
• Sterimol/B2: 3.479
• Sterimol/B3: 4.00634
• Sterimol/B4: 8.38382
• Sterimol/L: 18.0002

Surface and Volume Properties

• Accessible surface: 654.953
• Positive charged surface: 470.476
• Negative charged surface: 184.477
• Volume: 375.5
• Hydrophobic surface: 417.802
• Hydrophilic surface: 237.151

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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