NCID-ZINC05350957

MMsINC code: MMs02453904

• Type: Neutral
• Formula: C₂₈H₃₈O₇
• SMILES: O1C=C(C=CC1=O)C1CCC2(O)C3C(CCC12C)C1(C(CC(OC(=O)CCC(O)=O)CC1)CC3)C
• InChI: InChI=1/C28H38O7/c1-26-12-9-19(35-25(32)8-6-23(29)30)15-18(26)4-5-22-21(26)10-13-27(2)20(11-14-28(22,27)33)17-3-7-24(31)34-16-17/h3,7,16,18-22,33H,4-6,8-15H2,1-2H3,(H,29,30)/t18-,19+,20-,21+,22-,26+,27-,28+/m1/s1

Potential Energy
Epot(MMFF94)=159.845 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 486.605 g/mol
• logS: -5.42781
• SlogP: 4.5337
• Reactive groups: 1

Topological Properties

• Globularity: 0.0825269
• Sterimol/B1: 2.09798
• Sterimol/B2: 3.4824
• Sterimol/B3: 5.27399
• Sterimol/B4: 7.1734
• Sterimol/L: 23.1936

Surface and Volume Properties

• Accessible surface: 708.87
• Positive charged surface: 454.322
• Negative charged surface: 254.548
• Volume: 459.25
• Hydrophobic surface: 469.459
• Hydrophilic surface: 239.411

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: 0