NCID-ZINC04921243

MMsINC code: MMs02416352

• Type: Neutral
• Formula: C₂₇H₃₂O₈
• SMILES: O1C2C(C=3C1CC(C=3C)c1ccoc1)(C)C(CC(O)=O)C1(C(C(C=CC1=O)(C(OC)=O)C)C2O)C
• InChI: InChI=1/C27H32O8/c1-13-15(14-7-9-34-12-14)10-16-20(13)27(4)17(11-19(29)30)26(3)18(28)6-8-25(2,24(32)33-5)22(26)21(31)23(27)35-16/h6-9,12,15-17,21-23,31H,10-11H2,1-5H3,(H,29,30)/t15-,16-,17-,21+,22+,23+,25+,26+,27-/m1/s1

Potential Energy
Epot(MMFF94)=419.36 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 484.545 g/mol
• logS: -3.62667
• SlogP: 3.2632
• Reactive groups: 1

Topological Properties

• Globularity: 0.231605
• Sterimol/B1: 3.67619
• Sterimol/B2: 5.05721
• Sterimol/B3: 5.3853
• Sterimol/B4: 6.87904
• Sterimol/L: 16.2894

Surface and Volume Properties

• Accessible surface: 642.181
• Positive charged surface: 406.369
• Negative charged surface: 235.812
• Volume: 434.625
• Hydrophobic surface: 460.277
• Hydrophilic surface: 181.904

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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