PUBCHEM-ZINC03915154

MMsINC code: MMs03084568

• Type: Neutral
• Formula: C₃₂H₄₄O₇
• SMILES: O1C2(C(OC1C1CCCCC1)CC1C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)C(=O)COC(=O)C(C)C
• InChI: InChI=1/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23-,24-,26+,27+,29+,30-,31-,32+/m0/s1

Potential Energy
Epot(MMFF94)=198.445 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 540.697 g/mol
• logS: -6.8685
• SlogP: 4.7039
• Reactive groups: 1

Topological Properties

• Globularity: 0.121053
• Sterimol/B1: 2.3883
• Sterimol/B2: 3.5019
• Sterimol/B3: 5.75256
• Sterimol/B4: 12.2644
• Sterimol/L: 19.807

Surface and Volume Properties

• Accessible surface: 812.022
• Positive charged surface: 575.754
• Negative charged surface: 236.268
• Volume: 520.125
• Hydrophobic surface: 620.455
• Hydrophilic surface: 191.567

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• 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