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| SMILES: | OC1CCC2(C3C(CCC2C1(C)C)(C)C1(C(C2CC(CCC2(CC1)C)(C(=O)[O-])C) =CC3=O)C)C |
| InChI: | InChI=1/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19-,21-,22-,23-,26+,27-,28-,29+,30+/m0/s1 |
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Potential Energy Epot(MMFF94)=169.037 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 469.686 g/mol | logS: -7.75798 | SlogP: 5.0779 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.171855 | Sterimol/B1: 2.29337 | Sterimol/B2: 3.79037 | Sterimol/B3: 6.89594 | |||
| Sterimol/B4: 7.40755 | Sterimol/L: 16.2383 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 659.387 | Positive charged surface: 440.889 | Negative charged surface: 218.498 | Volume: 485.875 | |||
| Hydrophobic surface: 444.558 | Hydrophilic surface: 214.829 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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