NCID-ZINC05438651

MMsINC code: MMs02462526

• Type: Neutral
• Formula: C₃₂H₅₀O₄
• SMILES: O(C(=O)C)C1CCC2(C(CCC3(C2CCC2(C4CC(CCC4(CC=C23)C(O)=O)(C)C)C)C)C1(C)C)C
• InChI: InChI=1/C32H50O4/c1-20(33)36-25-12-15-29(6)21(28(25,4)5)9-13-30(7)22(29)10-14-31(8)23(30)11-16-32(26(34)35)18-17-27(2,3)19-24(31)32/h11,21-22,24-25H,9-10,12-19H2,1-8H3,(H,34,35)/t21-,22-,24-,25+,29+,30-,31-,32-/m1/s1

Potential Energy
Epot(MMFF94)=266.975 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 498.748 g/mol
• logS: -9.23982
• SlogP: 7.8044
• Reactive groups: 0

Topological Properties

• Globularity: 0.140229
• Sterimol/B1: 2.71168
• Sterimol/B2: 4.14199
• Sterimol/B3: 5.20439
• Sterimol/B4: 7.06853
• Sterimol/L: 18.1413

Surface and Volume Properties

• Accessible surface: 695.651
• Positive charged surface: 482.971
• Negative charged surface: 212.68
• Volume: 508.375
• Hydrophobic surface: 512.338
• Hydrophilic surface: 183.313

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0