NCID-ZINC04783597

MMsINC code: MMs02406022

• Type: Neutral
• Formula: C₃₇H₅₄O₂
• SMILES: O(C(=O)c1ccccc1)C1CCC2(C(CCC3(C2CCC2C4C(C)C(=CCC4(CCC23C)C)C)C)C1(C)C)C
• InChI: InChI=1/C37H54O2/c1-24-16-19-34(5)22-23-36(7)27(31(34)25(24)2)14-15-29-35(6)20-18-30(39-32(38)26-12-10-9-11-13-26)33(3,4)28(35)17-21-37(29,36)8/h9-13,16,25,27-31H,14-15,17-23H2,1-8H3/t25-,27-,28-,29+,30-,31-,34-,35+,36+,37-/m0/s1

Potential Energy
Epot(MMFF94)=283.87 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 530.837 g/mol
• logS: -13.2188
• SlogP: 9.8895
• Reactive groups: 0

Topological Properties

• Globularity: 0.177031
• Sterimol/B1: 2.98928
• Sterimol/B2: 5.01753
• Sterimol/B3: 6.09447
• Sterimol/B4: 8.89099
• Sterimol/L: 17.3252

Surface and Volume Properties

• Accessible surface: 746.049
• Positive charged surface: 485.955
• Negative charged surface: 260.095
• Volume: 561.75
• Hydrophobic surface: 621.909
• Hydrophilic surface: 124.14

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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