PUBCHEM-ZINC05456991

MMsINC code: MMs03275107

• Type: Neutral
• Formula: C₂₃H₂₈O₂
• SMILES: OC(=O)c1ccc(cc1)\C=C/C=C(\C=C\C=1C(CCCC=1C)(C)C)/C
• InChI: InChI=1/C23H28O2/c1-17(10-15-21-18(2)8-6-16-23(21,3)4)7-5-9-19-11-13-20(14-12-19)22(24)25/h5,7,9-15H,6,8,16H2,1-4H3,(H,24,25)/b9-5-,15-10+,17-7+

Potential Energy
Epot(MMFF94)=115.141 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.475 g/mol
• logS: -8.50267
• SlogP: 6.4271
• Reactive groups: 0

Topological Properties

• Globularity: 0.11365
• Sterimol/B1: 2.48495
• Sterimol/B2: 5.69731
• Sterimol/B3: 5.86653
• Sterimol/B4: 6.63519
• Sterimol/L: 15.6013

Surface and Volume Properties

• Accessible surface: 639.068
• Positive charged surface: 404.932
• Negative charged surface: 234.136
• Volume: 364.5
• Hydrophobic surface: 504.801
• Hydrophilic surface: 134.267

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