NCID-ZINC05808846

MMsINC code: MMs02498840

• 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)=274.156 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: 0.179983
• Sterimol/B1: 2.35233
• Sterimol/B2: 2.86252
• Sterimol/B3: 7.27764
• Sterimol/B4: 9.49961
• Sterimol/L: 18.4584

Surface and Volume Properties

• Accessible surface: 763.198
• Positive charged surface: 493.238
• Negative charged surface: 269.96
• Volume: 535.25
• Hydrophobic surface: 484.423
• Hydrophilic surface: 278.775

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