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| SMILES: | OC1CCC2(C(CCC3(C2CC=C2C4CC(CCC4(CCC23)C)(C(=O)[O-])C)C)C1(C) C)C |
| InChI: | InChI=1/C29H46O3/c1-25(2)21-10-13-28(5)19-9-12-26(3)15-16-27(4,24(31)32)17-20(26)18(19)7-8-22(28)29(21,6)14-11-23(25)30/h7,19-23,30H,8-17H2,1-6H3,(H,31,32)/p-1/t19-,20+,21-,22-,23+,26-,27+,28-,29-/m0/s1 |
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Potential Energy Epot(MMFF94)=146.362 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 441.676 g/mol | logS: -8.36698 | SlogP: 5.5088 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.112532 | Sterimol/B1: 2.7987 | Sterimol/B2: 3.64795 | Sterimol/B3: 5.38092 | |||
| Sterimol/B4: 6.42131 | Sterimol/L: 17.5073 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 666.229 | Positive charged surface: 466.723 | Negative charged surface: 199.506 | Volume: 469.5 | |||
| Hydrophobic surface: 483.157 | Hydrophilic surface: 183.072 | |||||
| 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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