NCID-ZINC05811127

MMsINC code: MMs02500591

• Type: Neutral
• Formula: C₂₉H₃₄O₈
• SMILES: O1C2CC3C(OC(=O)C3=C)CC(C)C2(O)C=C(C(=O)C)C12C1C(OC2=O)CC(C)C(=CC1)\C=C/C(=O)C
• InChI: InChI=1/C29H34O8/c1-14-10-24-21(9-8-19(14)7-6-16(3)30)29(27(33)36-24)22(18(5)31)13-28(34)15(2)11-23-20(12-25(28)37-29)17(4)26(32)35-23/h6-8,13-15,20-21,23-25,34H,4,9-12H2,1-3,5H3/b7-6-/t14-,15+,20-,21+,23+,24+,25-,28-,29+/m0/s1

Potential Energy
Epot(MMFF94)=265.632 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 510.583 g/mol
• logS: -4.93178
• SlogP: 2.9413
• Reactive groups: 1

Topological Properties

• Globularity: 0.231596
• Sterimol/B1: 2.37745
• Sterimol/B2: 5.14613
• Sterimol/B3: 7.09684
• Sterimol/B4: 7.67016
• Sterimol/L: 14.5833

Surface and Volume Properties

• Accessible surface: 664.172
• Positive charged surface: 402.987
• Negative charged surface: 261.185
• Volume: 467.625
• Hydrophobic surface: 430.957
• Hydrophilic surface: 233.215

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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