PUBCHEM-ZINC00689797

MMsINC code: MMs02728173

• Type: Neutral
• Formula: C₂₈H₄₀O₈
• SMILES: O(C(=O)C)C1CCC2(C(CC(OC(=O)C)C34C2CCC(C3)C(=C4)COC(=O)C)C1(COC(=O)C)C)C
• InChI: InChI=1/C28H40O8/c1-16(29)33-14-21-13-28-12-20(21)7-8-22(28)26(5)10-9-24(35-18(3)31)27(6,15-34-17(2)30)23(26)11-25(28)36-19(4)32/h13,20,22-25H,7-12,14-15H2,1-6H3/t20-,22+,23+,24-,25-,26+,27-,28-/m0/s1

Potential Energy
Epot(MMFF94)=148.353 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 504.62 g/mol
• logS: -4.92423
• SlogP: 4.145
• Reactive groups: 0

Topological Properties

• Globularity: 0.121775
• Sterimol/B1: 2.13484
• Sterimol/B2: 5.38817
• Sterimol/B3: 6.45419
• Sterimol/B4: 6.93619
• Sterimol/L: 18.697

Surface and Volume Properties

• Accessible surface: 774.694
• Positive charged surface: 503.375
• Negative charged surface: 271.319
• Volume: 482.5
• Hydrophobic surface: 592.034
• Hydrophilic surface: 182.66

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• 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: 1
• Oprea's lead like rule: 1