NCID-ZINC04946555

MMsINC code: MMs02418209

• Type: Neutral
• Formula: C₃₂H₅₀O₄
• SMILES: O1C2C(C3(CCC4=C(CCC5C(C)(C)C(O)CCC45C)C3(C2)C)C)C(C)C(OC(=O)C)C1C=C(C)C
• InChI: InChI=1/C32H50O4/c1-18(2)16-23-28(35-20(4)33)19(3)27-24(36-23)17-32(9)22-10-11-25-29(5,6)26(34)13-14-30(25,7)21(22)12-15-31(27,32)8/h16,19,23-28,34H,10-15,17H2,1-9H3/t19-,23-,24-,25+,26+,27-,28-,30-,31-,32+/m1/s1

Potential Energy
Epot(MMFF94)=226.686 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 498.748 g/mol
• logS: -7.0088
• SlogP: 7.0079
• Reactive groups: 0

Topological Properties

• Globularity: 0.07724
• Sterimol/B1: 2.19866
• Sterimol/B2: 3.02176
• Sterimol/B3: 4.87406
• Sterimol/B4: 8.81981
• Sterimol/L: 19.1746

Surface and Volume Properties

• Accessible surface: 734.488
• Positive charged surface: 515.501
• Negative charged surface: 218.987
• Volume: 518.25
• Hydrophobic surface: 571.46
• Hydrophilic surface: 163.028

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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