NCID-ZINC04921242

MMsINC code: MMs02416351

• 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)=418.213 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: 0.194021
• Sterimol/B1: 3.23735
• Sterimol/B2: 3.25696
• Sterimol/B3: 6.61186
• Sterimol/B4: 7.12423
• Sterimol/L: 17.0616

Surface and Volume Properties

• Accessible surface: 649.85
• Positive charged surface: 408.049
• Negative charged surface: 241.801
• Volume: 434.875
• Hydrophobic surface: 461.834
• Hydrophilic surface: 188.016

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