NCID-ZINC05891249

MMsINC code: MMs02510688

• Type: Neutral
• Formula: C₃₁H₅₂O₃
• SMILES: OC1(CC\C(=C(/C=O)\C)\C(CCCO)C1(CC\C=C(/CCC1C(C)(C)C(CCC1=C)C)\C)C)C
• InChI: InChI=1/C31H52O3/c1-22(13-16-27-23(2)14-15-25(4)29(27,5)6)11-9-18-30(7)28(12-10-20-32)26(24(3)21-33)17-19-31(30,8)34/h11,21,25,27-28,32,34H,2,9-10,12-20H2,1,3-8H3/b22-11+,26-24-/t25-,27-,28+,30-,31+/m0/s1

Potential Energy
Epot(MMFF94)=18355 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.754 g/mol
• logS: -7.64381
• SlogP: 7.5768
• Reactive groups: 1

Topological Properties

• Globularity: 0.0932498
• Sterimol/B1: 2.49097
• Sterimol/B2: 5.13671
• Sterimol/B3: 7.08477
• Sterimol/B4: 7.5887
• Sterimol/L: 19.1759

Surface and Volume Properties

• Accessible surface: 787.18
• Positive charged surface: 555.05
• Negative charged surface: 232.129
• Volume: 519.625
• Hydrophobic surface: 563.918
• Hydrophilic surface: 223.262

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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