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| SMILES: | O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(C(CC(OC(=O)CCCCCCC(=O)[O- ])CC1)CC3)C |
| InChI: | InChI=1/C31H46O7/c1-29-14-11-22(38-27(34)8-6-4-3-5-7-26(32)33)18-21(29)9-10-25-24(29)12-15-30(2)23(13-16-31(25,30)36)20-17-28(35)37-19-20/h17,21-25,36H,3-16,18-19H2,1-2H3,(H,32,33)/p-1/t21-,22+,23+,24-,25-,29+,30-,31+/m1/s1 |
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Potential Energy Epot(MMFF94)=105.095 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 529.694 g/mol | logS: -6.52946 | SlogP: 4.2457 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0583029 | Sterimol/B1: 2.0276 | Sterimol/B2: 3.72802 | Sterimol/B3: 4.9346 | |||
| Sterimol/B4: 9.34895 | Sterimol/L: 23.8326 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 815.949 | Positive charged surface: 572.156 | Negative charged surface: 243.793 | Volume: 524.625 | |||
| Hydrophobic surface: 545.307 | Hydrophilic surface: 270.642 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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 | ||||
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