PUBCHEM-ZINC01030124

MMsINC code: MMs02760087

• Type: Neutral
• Formula: C₂₆H₃₀O₇
• SMILES: O1C2(C(OC1c1occc1)CC1C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)C(=O)CO
• InChI: InChI=1/C26H30O7/c1-24-8-7-15(28)10-14(24)5-6-16-17-11-21-26(20(30)13-27,25(17,2)12-18(29)22(16)24)33-23(32-21)19-4-3-9-31-19/h3-4,7-10,16-18,21-23,27,29H,5-6,11-13H2,1-2H3/t16-,17-,18+,21+,22+,23-,24+,25-,26+/m1/s1

Potential Energy
Epot(MMFF94)=204.435 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 454.519 g/mol
• logS: -5.19199
• SlogP: 2.9779
• Reactive groups: 1

Topological Properties

• Globularity: 0.0924538
• Sterimol/B1: 2.15235
• Sterimol/B2: 4.41264
• Sterimol/B3: 5.27912
• Sterimol/B4: 5.72341
• Sterimol/L: 18.1012

Surface and Volume Properties

• Accessible surface: 629.796
• Positive charged surface: 390.526
• Negative charged surface: 239.27
• Volume: 414.625
• Hydrophobic surface: 428.363
• Hydrophilic surface: 201.433

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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