SIAL-ZINC04535633

MMsINC code: MMs03919214

• Type: Neutral
• Formula: C₂₆H₃₄O₆
• SMILES: O1C=C(C=CC1=O)C1C2(C3(OC3C1OC(=O)C)C1C(CC2)C2(C(CC(O)CC2)CC1)C)C
• InChI: InChI=1/C26H34O6/c1-14(27)31-22-21(15-4-7-20(29)30-13-15)25(3)11-9-18-19(26(25)23(22)32-26)6-5-16-12-17(28)8-10-24(16,18)2/h4,7,13,16-19,21-23,28H,5-6,8-12H2,1-3H3/t16-,17+,18+,19-,21+,22-,23-,24+,25-,26-/m0/s1

Potential Energy
Epot(MMFF94)=178.27 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 442.552 g/mol
• logS: -5.56343
• SlogP: 3.676
• Reactive groups: 1

Topological Properties

• Globularity: 0.167551
• Sterimol/B1: 2.16571
• Sterimol/B2: 4.23308
• Sterimol/B3: 4.87062
• Sterimol/B4: 8.30188
• Sterimol/L: 15.9613

Surface and Volume Properties

• Accessible surface: 633.798
• Positive charged surface: 410.277
• Negative charged surface: 223.521
• Volume: 417.75
• Hydrophobic surface: 452.938
• Hydrophilic surface: 180.86

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1