NCID-ZINC05410557

MMsINC code: MMs02460017

• Type: Neutral
• Formula: C₂₄H₃₀O₆
• SMILES: O1C=C(C=CC1=O)C1C2(CCC3C(CCC4(O)C=CCCC34C=O)C2(O)CC1O)C
• InChI: InChI=1/C24H30O6/c1-21-10-6-16-17(7-11-23(28)9-3-2-8-22(16,23)14-25)24(21,29)12-18(26)20(21)15-4-5-19(27)30-13-15/h3-5,9,13-14,16-18,20,26,28-29H,2,6-8,10-12H2,1H3/t16-,17-,18-,20-,21+,22-,23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=215.296 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.498 g/mol
• logS: -3.31957
• SlogP: 2.1879
• Reactive groups: 1

Topological Properties

• Globularity: 0.143073
• Sterimol/B1: 2.9497
• Sterimol/B2: 4.00408
• Sterimol/B3: 4.62956
• Sterimol/B4: 5.24265
• Sterimol/L: 16.7785

Surface and Volume Properties

• Accessible surface: 579.84
• Positive charged surface: 388.544
• Negative charged surface: 191.296
• Volume: 378.625
• Hydrophobic surface: 360.374
• Hydrophilic surface: 219.466

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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