PUBCHEM-ZINC04172341

MMsINC code: MMs03095865

• Type: Neutral
• Formula: C₂₈H₄₀O₇
• SMILES: O(C(=O)CCC)C1(CCC2C3C(C4(C(=CC(=O)CC4)C(C3)C)C)C(O)CC12C)C(=O)COC(=O)C
• InChI: InChI=1/C28H40O7/c1-6-7-24(33)35-28(23(32)15-34-17(3)29)11-9-20-19-12-16(2)21-13-18(30)8-10-26(21,4)25(19)22(31)14-27(20,28)5/h13,16,19-20,22,25,31H,6-12,14-15H2,1-5H3/t16-,19-,20-,22-,25+,26-,27-,28-/m0/s1

Potential Energy
Epot(MMFF94)=193.086 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 488.621 g/mol
• logS: -5.40312
• SlogP: 3.9494
• Reactive groups: 1

Topological Properties

• Globularity: 0.155215
• Sterimol/B1: 2.29788
• Sterimol/B2: 3.72453
• Sterimol/B3: 6.03065
• Sterimol/B4: 10.8216
• Sterimol/L: 17.6159

Surface and Volume Properties

• Accessible surface: 748.872
• Positive charged surface: 499.979
• Negative charged surface: 248.893
• Volume: 469.125
• Hydrophobic surface: 536.707
• Hydrophilic surface: 212.165

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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: 1