SIAL-ZINC04543415

MMsINC code: MMs03921510

• Type: Neutral
• Formula: C₂₁H₃₄O₄
• SMILES: O1C2CC(C1)C(\C=C\C(O)CCCCC)C2C\C=C/CCCC(O)=O
• InChI: InChI=1/C21H34O4/c1-2-3-6-9-17(22)12-13-18-16-14-20(25-15-16)19(18)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16-,17-,18-,19+,20-/m1/s1

Potential Energy
Epot(MMFF94)=61.4287 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.499 g/mol
• logS: -3.80923
• SlogP: 4.3361
• Reactive groups: 0

Topological Properties

• Globularity: 0.0657899
• Sterimol/B1: 2.88308
• Sterimol/B2: 3.76757
• Sterimol/B3: 4.65555
• Sterimol/B4: 8.89469
• Sterimol/L: 20.3938

Surface and Volume Properties

• Accessible surface: 704.08
• Positive charged surface: 541.108
• Negative charged surface: 162.972
• Volume: 374.5
• Hydrophobic surface: 502.775
• Hydrophilic surface: 201.305

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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