NCID-ZINC05663969

MMsINC code: MMs02484770

• 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)=343.115 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: 0.192899
• Sterimol/B1: 2.28637
• Sterimol/B2: 2.56611
• Sterimol/B3: 6.43503
• Sterimol/B4: 8.41659
• Sterimol/L: 16.074

Surface and Volume Properties

• Accessible surface: 699.535
• Positive charged surface: 470.578
• Negative charged surface: 228.957
• Volume: 510.625
• Hydrophobic surface: 485.193
• Hydrophilic surface: 214.342

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