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| SMILES: | OC1CCC2(C(CCC3(C2C=CC2=C4C(C)C(CCC4(CCC23C)C(=O)[O-])C)C)C1( C)C)C |
| InChI: | InChI=1/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8-9,18-19,21-23,31H,10-17H2,1-7H3,(H,32,33)/p-1/t18-,19-,21+,22-,23-,27-,28-,29+,30-/m0/s1 |
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Potential Energy Epot(MMFF94)=161.425 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 453.687 g/mol | logS: -8.80606 | SlogP: 5.6749 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.211523 | Sterimol/B1: 2.03931 | Sterimol/B2: 4.18376 | Sterimol/B3: 4.43788 | |||
| Sterimol/B4: 9.0934 | Sterimol/L: 14.9454 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 634.359 | Positive charged surface: 445.127 | Negative charged surface: 189.233 | Volume: 480.375 | |||
| Hydrophobic surface: 462.281 | Hydrophilic surface: 172.078 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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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