NCID-ZINC05808270

MMsINC code: MMs02498315

• Type: Neutral
• Formula: C₂₈H₃₆O₆
• SMILES: O1C2(C3(O)CC4C(C5CCC(O)(C35C)C(C)C2O)CC=C2CC=CC(=O)C24C)C(C)=C(C)C1=O
• InChI: InChI=1/C28H36O6/c1-14-15(2)28(34-23(14)31)22(30)16(3)26(32)12-11-19-18-10-9-17-7-6-8-21(29)24(17,4)20(18)13-27(28,33)25(19,26)5/h6,8-9,16,18-20,22,30,32-33H,7,10-13H2,1-5H3/t16-,18+,19-,20-,22+,24+,25+,26-,27-,28+/m1/s1

Potential Energy
Epot(MMFF94)=310.063 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 468.59 g/mol
• logS: -4.35481
• SlogP: 3.009
• Reactive groups: 1

Topological Properties

• Globularity: 0.22941
• Sterimol/B1: 4.04502
• Sterimol/B2: 4.63944
• Sterimol/B3: 5.2931
• Sterimol/B4: 7.24803
• Sterimol/L: 13.8579

Surface and Volume Properties

• Accessible surface: 611.312
• Positive charged surface: 414.638
• Negative charged surface: 196.673
• Volume: 431.5
• Hydrophobic surface: 412.825
• Hydrophilic surface: 198.487

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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: 0