PUBCHEM-ZINC04097475

MMsINC code: MMs03090431

• Type: Neutral
• Formula: C₃₀H₄₁FO₇
• SMILES: FC12C(C3CC4OC(OC4(C(=O)COC(=O)CC(C)(C)C)C3(CC1O)C)(C)C)CCC1=CC(=O)C=CC12C
• InChI: InChI=1/C30H41FO7/c1-25(2,3)15-24(35)36-16-22(34)30-23(37-26(4,5)38-30)13-20-19-9-8-17-12-18(32)10-11-27(17,6)29(19,31)21(33)14-28(20,30)7/h10-12,19-21,23,33H,8-9,13-16H2,1-7H3/t19-,20-,21-,23+,27-,28-,29-,30+/m0/s1

Potential Energy
Epot(MMFF94)=228.767 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 532.649 g/mol
• logS: -6.48813
• SlogP: 4.8258
• Reactive groups: 1

Topological Properties

• Globularity: 0.0837497
• Sterimol/B1: 2.96129
• Sterimol/B2: 4.05047
• Sterimol/B3: 4.24748
• Sterimol/B4: 8.97146
• Sterimol/L: 20.4045

Surface and Volume Properties

• Accessible surface: 767.863
• Positive charged surface: 496.949
• Negative charged surface: 270.914
• Volume: 500.625
• Hydrophobic surface: 513.936
• Hydrophilic surface: 253.927

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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: 1
• Oprea's lead like rule: 0