PUBCHEM-ZINC05132148

MMsINC code: MMs03207112

• Type: Neutral
• Formula: C₂₄H₂₈O₄
• SMILES: OC(=O)\C=C/C(=C/C=C\C(=C\C=C\C=C(\C=C/C=C(/C=C\C(O)=O)\C)/C)\C)/C
• InChI: InChI=1/C24H28O4/c1-19(11-7-13-21(3)15-17-23(25)26)9-5-6-10-20(2)12-8-14-22(4)16-18-24(27)28/h5-18H,1-4H3,(H,25,26)(H,27,28)/b6-5+,11-7-,12-8-,17-15-,18-16-,19-9-,20-10+,21-13+,22-14+

Potential Energy
Epot(MMFF94)=143.306 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.484 g/mol
• logS: -9.8445
• SlogP: 5.7218
• Reactive groups: 0

Topological Properties

• Globularity: 0.0901767
• Sterimol/B1: 2.45503
• Sterimol/B2: 5.05654
• Sterimol/B3: 5.48881
• Sterimol/B4: 7.0386
• Sterimol/L: 21.1986

Surface and Volume Properties

• Accessible surface: 737.476
• Positive charged surface: 447.196
• Negative charged surface: 290.279
• Volume: 398
• Hydrophobic surface: 579.37
• Hydrophilic surface: 158.106

Pharmacophoric Properties

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