MICROSOURCE-ZINC03978124

MMsINC code: MMs02188754

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=238.023 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: 0.488138
• Sterimol/B1: 2.42534
• Sterimol/B2: 4.8836
• Sterimol/B3: 6.90055
• Sterimol/B4: 10.7447
• Sterimol/L: 13.3886

Surface and Volume Properties

• Accessible surface: 714.713
• Positive charged surface: 403.713
• Negative charged surface: 311
• Volume: 497.25
• Hydrophobic surface: 498.2
• Hydrophilic surface: 216.513

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