PUBCHEM-ZINC03924688

MMsINC code: MMs03084703

• Type: Neutral
• Formula: C₃₂H₅₀O₅
• SMILES: O(C(=O)C)C1C2(C(C3=C(C1O)C1(C(CC3)C(C)(C)C(O)C(O)C1)C)=CCC2C(CCC(C(C)C)=C)C)C
• InChI: InChI=1/C32H50O5/c1-17(2)18(3)10-11-19(4)22-13-14-23-21-12-15-25-30(6,7)28(36)24(34)16-31(25,8)26(21)27(35)29(32(22,23)9)37-20(5)33/h14,17,19,22,24-25,27-29,34-36H,3,10-13,15-16H2,1-2,4-9H3/t19-,22-,24-,25+,27-,28+,29+,31+,32-/m1/s1

Potential Energy
Epot(MMFF94)=182.606 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 514.747 g/mol
• logS: -7.35487
• SlogP: 5.7383
• Reactive groups: 0

Topological Properties

• Globularity: 0.0865356
• Sterimol/B1: 3.02594
• Sterimol/B2: 3.31562
• Sterimol/B3: 5.76652
• Sterimol/B4: 7.36114
• Sterimol/L: 19.7266

Surface and Volume Properties

• Accessible surface: 790.985
• Positive charged surface: 540.404
• Negative charged surface: 250.581
• Volume: 533
• Hydrophobic surface: 506.608
• Hydrophilic surface: 284.377

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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