PUBCHEM-ZINC06412109

MMsINC code: MMs03715306

• Type: Neutral
• Formula: C₂₃H₂₈O₃
• SMILES: O1C2=C(CCCCCC2CC)C(O)=C(C(C2CC2)c2ccccc2)C1=O
• InChI: InChI=1/C23H28O3/c1-2-15-9-5-4-8-12-18-21(24)20(23(25)26-22(15)18)19(17-13-14-17)16-10-6-3-7-11-16/h3,6-7,10-11,15,17,19,24H,2,4-5,8-9,12-14H2,1H3/t15-,19+/m1/s1

Potential Energy
Epot(MMFF94)=140.973 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 352.474 g/mol
• logS: -6.8883
• SlogP: 5.7935
• Reactive groups: 0

Topological Properties

• Globularity: 0.104541
• Sterimol/B1: 3.25227
• Sterimol/B2: 3.54648
• Sterimol/B3: 4.50706
• Sterimol/B4: 7.26689
• Sterimol/L: 13.8782

Surface and Volume Properties

• Accessible surface: 590.667
• Positive charged surface: 412.781
• Negative charged surface: 177.886
• Volume: 358
• Hydrophobic surface: 490.191
• Hydrophilic surface: 100.476

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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