PUBCHEM-ZINC04097889

MMsINC code: MMs03090668

• Type: Neutral
• Formula: C₂₇H₃₈O₇
• SMILES: O(C(=O)C(CC)C)C12C(C3C=C(CC4(O)C(C=C(C)C4=O)C3(O)C(C1)C)COC(=O)C)C2(C)C
• InChI: InChI=1/C27H38O7/c1-8-14(2)23(30)34-26-11-16(4)27(32)19(21(26)24(26,6)7)10-18(13-33-17(5)28)12-25(31)20(27)9-15(3)22(25)29/h9-10,14,16,19-21,31-32H,8,11-13H2,1-7H3/t14-,16-,19+,20-,21-,25-,26+,27-/m1/s1

Potential Energy
Epot(MMFF94)=166.415 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 474.594 g/mol
• logS: -3.582
• SlogP: 3.1271
• Reactive groups: 1

Topological Properties

• Globularity: 0.172009
• Sterimol/B1: 2.53824
• Sterimol/B2: 5.99672
• Sterimol/B3: 7.27191
• Sterimol/B4: 8.33965
• Sterimol/L: 16.7182

Surface and Volume Properties

• Accessible surface: 746.311
• Positive charged surface: 498.058
• Negative charged surface: 248.253
• Volume: 462
• Hydrophobic surface: 531.591
• Hydrophilic surface: 214.72

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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