NCID-ZINC04775836

MMsINC code: MMs02404380

• Type: Neutral
• Formula: C₂₆H₂₈O₄
• SMILES: O(C(C(O)=O)c1ccccc1)c1cc2CCC3C4CCC(=O)C4(CCC3c2cc1)C
• InChI: InChI=1/C26H28O4/c1-26-14-13-20-19-10-8-18(30-24(25(28)29)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(26)11-12-23(26)27/h2-6,8,10,15,20-22,24H,7,9,11-14H2,1H3,(H,28,29)/t20-,21-,22-,24-,26-/m0/s1

Potential Energy
Epot(MMFF94)=149.672 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.506 g/mol
• logS: -6.28865
• SlogP: 5.41197
• Reactive groups: 0

Topological Properties

• Globularity: 0.0563022
• Sterimol/B1: 2.90397
• Sterimol/B2: 3.67107
• Sterimol/B3: 4.98856
• Sterimol/B4: 5.28801
• Sterimol/L: 19.2484

Surface and Volume Properties

• Accessible surface: 650.564
• Positive charged surface: 404.592
• Negative charged surface: 245.971
• Volume: 391
• Hydrophobic surface: 517.622
• Hydrophilic surface: 132.942

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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