SIAL-ZINC05273552

MMsINC code: MMs03927030

• Type: Neutral
• Formula: C₂₄H₄₀O₃
• SMILES: OC(\C=C\C1CC2CC(C1C\C=C/CCCC(O)=O)C2(C)C)CCCCC
• InChI: InChI=1/C24H40O3/c1-4-5-8-11-20(25)15-14-18-16-19-17-22(24(19,2)3)21(18)12-9-6-7-10-13-23(26)27/h6,9,14-15,18-22,25H,4-5,7-8,10-13,16-17H2,1-3H3,(H,26,27)/b9-6-,15-14+/t18-,19-,20-,21+,22-/m1/s1

Potential Energy
Epot(MMFF94)=93.0847 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.581 g/mol
• logS: -7.6845
• SlogP: 5.9834
• Reactive groups: 0

Topological Properties

• Globularity: 0.0703976
• Sterimol/B1: 3.60059
• Sterimol/B2: 4.03232
• Sterimol/B3: 5.57657
• Sterimol/B4: 9.97318
• Sterimol/L: 18.2903

Surface and Volume Properties

• Accessible surface: 722.547
• Positive charged surface: 476.924
• Negative charged surface: 174.779
• Volume: 414.625
• Hydrophobic surface: 502
• Hydrophilic surface: 220.547

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 1
• Oprea's lead like rule: 0