NCID-ZINC05808847

MMsINC code: MMs02498841

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=216.117 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: 0.0890334
• Sterimol/B1: 2.00095
• Sterimol/B2: 3.51253
• Sterimol/B3: 5.44893
• Sterimol/B4: 10.3277
• Sterimol/L: 19.7145

Surface and Volume Properties

• Accessible surface: 776.258
• Positive charged surface: 499.395
• Negative charged surface: 276.863
• Volume: 537.125
• Hydrophobic surface: 488.716
• Hydrophilic surface: 287.542

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