IBS-ZINC04803960

MMsINC code: MMs01894339

• Type: Neutral
• Formula: C₂₀H₂₈O₂
• SMILES: OC(=O)\C=C(/C=C/C=C(/C=C/C=1C(CCCC=1C)(C)C)\C)\C
• InChI: InChI=1/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+

Potential Energy
Epot(MMFF94)=97.4571 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 300.442 g/mol
• logS: -7.59743
• SlogP: 5.6026
• Reactive groups: 0

Topological Properties

• Globularity: 0.106239
• Sterimol/B1: 2.42219
• Sterimol/B2: 4.38472
• Sterimol/B3: 6.34879
• Sterimol/B4: 6.57854
• Sterimol/L: 16.1454

Surface and Volume Properties

• Accessible surface: 590.864
• Positive charged surface: 373.414
• Negative charged surface: 217.45
• Volume: 326.625
• Hydrophobic surface: 462.486
• Hydrophilic surface: 128.378

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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