NCID-ZINC05339467

MMsINC code: MMs02452466

• Type: Neutral
• Formula: C₃₇H₆₂O₂
• SMILES: O(C(=O)CCCC1CCCCC1)C1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C37H62O2/c1-26(2)11-9-12-27(3)32-19-20-33-31-18-17-29-25-30(21-23-36(29,4)34(31)22-24-37(32,33)5)39-35(38)16-10-15-28-13-7-6-8-14-28/h17,26-28,30-34H,6-16,18-25H2,1-5H3/t27-,30-,31+,32+,33-,34+,36-,37+/m0/s1

Potential Energy
Epot(MMFF94)=175.663 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 538.901 g/mol
• logS: -14.6613
• SlogP: 10.6902
• Reactive groups: 1

Topological Properties

• Globularity: 0.0323809
• Sterimol/B1: 3.74362
• Sterimol/B2: 4.00333
• Sterimol/B3: 4.77939
• Sterimol/B4: 9.79757
• Sterimol/L: 25.4658

Surface and Volume Properties

• Accessible surface: 925.296
• Positive charged surface: 719.141
• Negative charged surface: 206.155
• Volume: 596.5
• Hydrophobic surface: 803.021
• Hydrophilic surface: 122.275

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