NCID-ZINC05889665

MMsINC code: MMs02510440

• Type: Neutral
• Formula: C₂₈H₃₄O₆
• SMILES: O1C23C1C(=O)C(C2(CCC1C3(C)C(OC(=O)C)CC2C(C)(C)C(=O)C=CC12C)C)c1ccoc1
• InChI: InChI=1/C28H34O6/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)22(31)23-28(26,34-23)27(17,20)6/h8-10,12,14,17-18,20-21,23H,7,11,13H2,1-6H3/t17-,18-,20-,21-,23-,25+,26+,27-,28-/m0/s1

Potential Energy
Epot(MMFF94)=206.05 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 466.574 g/mol
• logS: -5.86224
• SlogP: 4.6291
• Reactive groups: 1

Topological Properties

• Globularity: 0.147154
• Sterimol/B1: 2.12358
• Sterimol/B2: 3.8722
• Sterimol/B3: 4.23623
• Sterimol/B4: 10.9707
• Sterimol/L: 16.6005

Surface and Volume Properties

• Accessible surface: 644.789
• Positive charged surface: 355.383
• Negative charged surface: 289.407
• Volume: 441.75
• Hydrophobic surface: 453.457
• Hydrophilic surface: 191.332

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