PUBCHEM-ZINC04095996

MMsINC code: MMs03089668

• Type: Neutral
• Formula: C₂₄H₃₄O₇
• SMILES: O(C(=O)CCC)C12C(C3C=C(CC4(O)C(C=C(C)C4=O)C3(O)C(C)C1O)CO)C2(C)C
• InChI: InChI=1/C24H34O7/c1-6-7-17(26)31-24-18(21(24,4)5)15-9-14(11-25)10-22(29)16(8-12(2)19(22)27)23(15,30)13(3)20(24)28/h8-9,13,15-16,18,20,25,28-30H,6-7,10-11H2,1-5H3/t13-,15+,16-,18-,20-,22-,23-,24-/m1/s1

Potential Energy
Epot(MMFF94)=175.877 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 434.529 g/mol
• logS: -2.35785
• SlogP: 1.2811
• Reactive groups: 1

Topological Properties

• Globularity: 0.149812
• Sterimol/B1: 3.1501
• Sterimol/B2: 4.94492
• Sterimol/B3: 5.93775
• Sterimol/B4: 6.49816
• Sterimol/L: 16.9365

Surface and Volume Properties

• Accessible surface: 668.661
• Positive charged surface: 474.668
• Negative charged surface: 193.993
• Volume: 412.625
• Hydrophobic surface: 442.59
• Hydrophilic surface: 226.071

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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