PUBCHEM-ZINC05359850

MMsINC code: MMs03248227

• Type: Neutral
• Formula: C₂₄H₃₄O₆
• SMILES: OC(=O)C1C2CC3C(C=C2C(C)C)(CCC2C(CCCC23C)(C(O)=O)C)C1C(O)=O
• InChI: InChI=1/C24H34O6/c1-12(2)14-11-24-9-6-15-22(3,7-5-8-23(15,4)21(29)30)16(24)10-13(14)17(19(25)26)18(24)20(27)28/h11-13,15-18H,5-10H2,1-4H3,(H,25,26)(H,27,28)(H,29,30)/t13-,15+,16+,17+,18+,22-,23-,24-/m0/s1

Potential Energy
Epot(MMFF94)=189.257 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.53 g/mol
• logS: -5.04779
• SlogP: 4.2976
• Reactive groups: 0

Topological Properties

• Globularity: 0.2849
• Sterimol/B1: 2.52905
• Sterimol/B2: 3.53769
• Sterimol/B3: 4.98734
• Sterimol/B4: 9.58863
• Sterimol/L: 13.9651

Surface and Volume Properties

• Accessible surface: 562.863
• Positive charged surface: 395.093
• Negative charged surface: 167.77
• Volume: 387.375
• Hydrophobic surface: 317.707
• Hydrophilic surface: 245.156

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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