NCID-ZINC05663975

MMsINC code: MMs02484773

• Type: Neutral
• Formula: C₃₂H₄₆O₆
• SMILES: O1C(C)(C2C3(CC(=O)C4(C(CC=C5C4CCC(OC(=O)C)C5(C)C)C3(CC2O)C)C)C)C(=O)C=C1C(C)C
• InChI: InChI=1/C32H46O6/c1-17(2)22-14-24(35)32(9,38-22)27-21(34)15-29(6)23-12-10-19-20(31(23,8)25(36)16-30(27,29)7)11-13-26(28(19,4)5)37-18(3)33/h10,14,17,20-21,23,26-27,34H,11-13,15-16H2,1-9H3/t20-,21+,23+,26-,27-,29-,30+,31-,32+/m0/s1

Potential Energy
Epot(MMFF94)=327.584 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 526.714 g/mol
• logS: -5.07473
• SlogP: 5.571
• Reactive groups: 1

Topological Properties

• Globularity: 0.181896
• Sterimol/B1: 2.38646
• Sterimol/B2: 3.26181
• Sterimol/B3: 6.76776
• Sterimol/B4: 8.00052
• Sterimol/L: 17.0713

Surface and Volume Properties

• Accessible surface: 727.681
• Positive charged surface: 476.754
• Negative charged surface: 250.927
• Volume: 513
• Hydrophobic surface: 494.394
• Hydrophilic surface: 233.287

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0