PUBCHEM-ZINC06437520

MMsINC code: MMs03728013

• Type: Neutral
• Formula: C₂₄H₃₈O₅
• SMILES: O(C(=O)C)C1(\C=C/CC(\C=C\C2(C(C(CC2)C(O)(C)C)C(OC(=O)C)C1)C)C)C
• InChI: InChI=1/C24H38O5/c1-16-9-8-12-24(7,29-18(3)26)15-20(28-17(2)25)21-19(22(4,5)27)11-14-23(21,6)13-10-16/h8,10,12-13,16,19-21,27H,9,11,14-15H2,1-7H3/b12-8-,13-10-/t16-,19-,20+,21+,23+,24-/m1/s1

Potential Energy
Epot(MMFF94)=303.433 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.563 g/mol
• logS: -4.75909
• SlogP: 4.5856
• Reactive groups: 0

Topological Properties

• Globularity: 0.330881
• Sterimol/B1: 1.969
• Sterimol/B2: 4.81722
• Sterimol/B3: 5.30661
• Sterimol/B4: 9.50267
• Sterimol/L: 13.9889

Surface and Volume Properties

• Accessible surface: 591.5
• Positive charged surface: 406.635
• Negative charged surface: 184.864
• Volume: 404.5
• Hydrophobic surface: 452.066
• Hydrophilic surface: 139.434

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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