MICROSOURCE-ZINC03978125

MMsINC code: MMs02188755

• Type: Neutral
• Formula: C₃₀H₃₈O₉
• SMILES: O1C(C2(C3(OC3C1=O)C1(C(CC2)C2(C(CC1=O)C(C)(C)C(OC(=O)C)CC2OC(=O)C)C)C)C)c1ccoc1
• InChI: InChI=1/C30H38O9/c1-15(31)36-21-13-22(37-16(2)32)28(6)18-8-10-27(5)23(17-9-11-35-14-17)38-25(34)24-30(27,39-24)29(18,7)20(33)12-19(28)26(21,3)4/h9,11,14,18-19,21-24H,8,10,12-13H2,1-7H3/t18-,19-,21-,22+,23+,24-,27+,28-,29+,30-/m1/s1

Potential Energy
Epot(MMFF94)=220.755 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 542.625 g/mol
• logS: -5.48761
• SlogP: 4.4218
• Reactive groups: 1

Topological Properties

• Globularity: 0.480609
• Sterimol/B1: 2.00181
• Sterimol/B2: 5.87583
• Sterimol/B3: 6.74126
• Sterimol/B4: 9.5628
• Sterimol/L: 14.1219

Surface and Volume Properties

• Accessible surface: 727.103
• Positive charged surface: 401.885
• Negative charged surface: 325.218
• Volume: 494.25
• Hydrophobic surface: 502.222
• Hydrophilic surface: 224.881

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0