NCID-ZINC05459385

MMsINC code: MMs02463552

• Type: Neutral
• Formula: C₂₈H₃₄O₇
• SMILES: O1C(C2CC(OC(=O)C)C3(C45OC4C(=O)C(C5(CCC3C2(C=CC1=O)C)C)c1ccoc1)C)(C)C
• InChI: InChI=1/C28H34O7/c1-15(29)33-19-13-18-24(2,3)34-20(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)22(31)23-28(26,35-23)27(17,19)6/h8-10,12,14,17-19,21,23H,7,11,13H2,1-6H3/t17-,18-,19-,21+,23+,25-,26+,27+,28+/m1/s1

Potential Energy
Epot(MMFF94)=239.15 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 482.573 g/mol
• logS: -5.99457
• SlogP: 4.3556
• Reactive groups: 1

Topological Properties

• Globularity: 0.297194
• Sterimol/B1: 2.40718
• Sterimol/B2: 4.45634
• Sterimol/B3: 5.52265
• Sterimol/B4: 10.1098
• Sterimol/L: 15.1015

Surface and Volume Properties

• Accessible surface: 632.179
• Positive charged surface: 353.112
• Negative charged surface: 279.067
• Volume: 447.125
• Hydrophobic surface: 438.313
• Hydrophilic surface: 193.866

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 0