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| SMILES: | O1C=C(C=CC1=O)C1CC2OC23C2C(CCC13C)C1(C(CC(OC(=O)CCCCCCC(=O)[ O-])CC1)CC2)C |
| InChI: | InChI=1/C32H44O7/c1-30-15-13-22(38-29(36)8-6-4-3-5-7-27(33)34)17-21(30)10-11-24-23(30)14-16-31(2)25(18-26-32(24,31)39-26)20-9-12-28(35)37-19-20/h9,12,19,21-26H,3-8,10-11,13-18H2,1-2H3,(H,33,34)/p-1/t21-,22+,23-,24-,25+,26-,30+,31-,32-/m1/s1 |
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Potential Energy Epot(MMFF94)=106.896 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 539.689 g/mol | logS: -7.41449 | SlogP: 4.7758 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0575408 | Sterimol/B1: 2.24708 | Sterimol/B2: 2.92916 | Sterimol/B3: 6.86967 | |||
| Sterimol/B4: 10.4277 | Sterimol/L: 23.9912 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 843.907 | Positive charged surface: 555.355 | Negative charged surface: 288.552 | Volume: 530.125 | |||
| Hydrophobic surface: 602.648 | Hydrophilic surface: 241.259 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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 | ||||
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