NCID-ZINC04921240

MMsINC code: MMs02416350

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=461.738 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: 0.166448
• Sterimol/B1: 3.32529
• Sterimol/B2: 4.11842
• Sterimol/B3: 4.73333
• Sterimol/B4: 6.10137
• Sterimol/L: 17.4188

Surface and Volume Properties

• Accessible surface: 647.056
• Positive charged surface: 409.515
• Negative charged surface: 237.542
• Volume: 432
• Hydrophobic surface: 460.662
• Hydrophilic surface: 186.394

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