NCID-ZINC04945917

MMsINC code: MMs02417623

• Type: Neutral
• Formula: C₃₇H₅₆O₂
• SMILES: O(C(=O)c1ccccc1)C1CCC2(C(CCC3=C2CCC2(C)C3(CCC2C(CCCC(C)C)C)C)C1(C)C)C
• InChI: InChI=1/C37H56O2/c1-25(2)13-12-14-26(3)28-19-23-37(8)30-17-18-31-34(4,5)32(39-33(38)27-15-10-9-11-16-27)21-22-35(31,6)29(30)20-24-36(28,37)7/h9-11,15-16,25-26,28,31-32H,12-14,17-24H2,1-8H3/t26-,28+,31+,32+,35-,36-,37+/m1/s1

Potential Energy
Epot(MMFF94)=216.281 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 532.853 g/mol
• logS: -13.1361
• SlogP: 10.4237
• Reactive groups: 0

Topological Properties

• Globularity: 0.0577466
• Sterimol/B1: 2.73149
• Sterimol/B2: 2.84893
• Sterimol/B3: 5.54029
• Sterimol/B4: 9.52654
• Sterimol/L: 22.693

Surface and Volume Properties

• Accessible surface: 853.269
• Positive charged surface: 580.984
• Negative charged surface: 272.286
• Volume: 579.625
• Hydrophobic surface: 700.147
• Hydrophilic surface: 153.122

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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