NCID-ZINC05808271

MMsINC code: MMs02498316

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=288.804 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: 0.274577
• Sterimol/B1: 2.10998
• Sterimol/B2: 4.26456
• Sterimol/B3: 6.53
• Sterimol/B4: 8.37289
• Sterimol/L: 13.2361

Surface and Volume Properties

• Accessible surface: 611.753
• Positive charged surface: 413.44
• Negative charged surface: 198.313
• Volume: 433.5
• Hydrophobic surface: 412.097
• Hydrophilic surface: 199.656

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