NCID-ZINC04963304

MMsINC code: MMs02419955

• Type: Neutral
• Formula: C₃₆H₅₄O₂
• SMILES: O(C(=O)c1ccccc1)C1CCC2(C(=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC23)C)C1(C)C)C
• InChI: InChI=1/C36H54O2/c1-24(2)12-11-13-25(3)28-17-18-29-27-16-19-31-34(4,5)32(38-33(37)26-14-9-8-10-15-26)21-23-36(31,7)30(27)20-22-35(28,29)6/h8-10,14-15,19,24-25,27-30,32H,11-13,16-18,20-23H2,1-7H3/t25-,27-,28-,29+,30-,32+,35-,36-/m1/s1

Potential Energy
Epot(MMFF94)=218.021 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 518.826 g/mol
• logS: -13.1191
• SlogP: 9.8895
• Reactive groups: 0

Topological Properties

• Globularity: 0.0530334
• Sterimol/B1: 2.37486
• Sterimol/B2: 5.60109
• Sterimol/B3: 5.96135
• Sterimol/B4: 6.57799
• Sterimol/L: 24.0686

Surface and Volume Properties

• Accessible surface: 843.991
• Positive charged surface: 584.6
• Negative charged surface: 259.391
• Volume: 568.125
• Hydrophobic surface: 702.812
• Hydrophilic surface: 141.179

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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