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| SMILES: | O(C(=O)C)C1CCC2(C(CCC3=C2CCC2(C)C3(CCC2C(CCC(=O)[O-])C)C)C1( C)C)C |
| InChI: | InChI=1/C29H46O4/c1-18(8-11-25(31)32)20-12-16-29(7)22-9-10-23-26(3,4)24(33-19(2)30)14-15-27(23,5)21(22)13-17-28(20,29)6/h18,20,23-24H,8-17H2,1-7H3,(H,31,32)/p-1/t18-,20-,23+,24+,27-,28-,29+/m1/s1 |
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Potential Energy Epot(MMFF94)=115.229 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 457.675 g/mol | logS: -8.49873 | SlogP: 5.8336 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0703691 | Sterimol/B1: 1.97587 | Sterimol/B2: 3.95625 | Sterimol/B3: 4.11953 | |||
| Sterimol/B4: 6.66469 | Sterimol/L: 22.1718 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 721.567 | Positive charged surface: 486.739 | Negative charged surface: 234.828 | Volume: 486.5 | |||
| Hydrophobic surface: 512.589 | Hydrophilic surface: 208.978 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | 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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