NCID-ZINC05808850

MMsINC code: MMs02498843

• Type: Neutral
• Formula: C₃₂H₄₈O₇
• SMILES: O(C(=O)C)C1CC2C(C)(C)C(=O)C=CC2(C2CCC3(C(=CCC3C(CC(O)C(=O)C(O)(C)C)CO)C12C)C)C
• InChI: InChI=1/C32H48O7/c1-18(34)39-26-16-24-28(2,3)25(36)12-14-31(24,7)23-11-13-30(6)20(9-10-22(30)32(23,26)8)19(17-33)15-21(35)27(37)29(4,5)38/h10,12,14,19-21,23-24,26,33,35,38H,9,11,13,15-17H2,1-8H3/t19-,20-,21+,23+,24+,26+,30-,31-,32+/m1/s1

Potential Energy
Epot(MMFF94)=220.211 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 544.729 g/mol
• logS: -5.68084
• SlogP: 4.1778
• Reactive groups: 1

Topological Properties

• Globularity: 0.12553
• Sterimol/B1: 2.05769
• Sterimol/B2: 2.55124
• Sterimol/B3: 6.57782
• Sterimol/B4: 10.8665
• Sterimol/L: 18.2869

Surface and Volume Properties

• Accessible surface: 783.849
• Positive charged surface: 500.054
• Negative charged surface: 283.795
• Volume: 537.125
• Hydrophobic surface: 485.356
• Hydrophilic surface: 298.493

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: 1
• Oprea's lead like rule: 1