MICROSOURCE-ZINC03978836

MMsINC code: MMs02189446

• Type: Neutral
• Formula: C₃₀H₄₈O₄
• SMILES: OC1CCC2(C(CCC3(C2CC=C2C4CC(CCC4(C(O)=O)C(O)CC23C)(C)C)C)C1(C)C)C
• InChI: InChI=1/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22-,23-,27-,28+,29+,30+/m0/s1

Potential Energy
Epot(MMFF94)=207.695 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.71 g/mol
• logS: -7.59054
• SlogP: 6.2044
• Reactive groups: 0

Topological Properties

• Globularity: 0.134267
• Sterimol/B1: 2.68631
• Sterimol/B2: 3.55542
• Sterimol/B3: 5.11788
• Sterimol/B4: 6.89614
• Sterimol/L: 16.8396

Surface and Volume Properties

• Accessible surface: 665.612
• Positive charged surface: 477.717
• Negative charged surface: 187.895
• Volume: 480.125
• Hydrophobic surface: 420.749
• Hydrophilic surface: 244.863

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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