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| SMILES: | OC1(CCC2C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)C(=O)COC(=O)CCC (=O)NCc1ccc(cc1)C(=O)[O-] |
| InChI: | InChI=1/C33H39NO9/c1-31-13-11-22(35)15-21(31)7-8-23-24-12-14-33(42,32(24,2)16-25(36)29(23)31)26(37)18-43-28(39)10-9-27(38)34-17-19-3-5-20(6-4-19)30(40)41/h3-6,11,13,15,23-25,29,36,42H,7-10,12,14,16-18H2,1-2H3,(H,34,38)(H,40,41)/p-1/t23-,24+,25+,29+,31-,32+,33-/m0/s1 |
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Potential Energy Epot(MMFF94)=126.983 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 592.665 g/mol | logS: -5.90177 | SlogP: 1.835 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0357119 | Sterimol/B1: 2.53406 | Sterimol/B2: 3.35351 | Sterimol/B3: 5.95109 | |||
| Sterimol/B4: 6.67098 | Sterimol/L: 28.4671 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 902.169 | Positive charged surface: 547.746 | Negative charged surface: 354.423 | Volume: 558.5 | |||
| Hydrophobic surface: 563.073 | Hydrophilic surface: 339.096 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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