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| SMILES: | OC1(CCC2C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)C(=O)COC(=O)C[N H+](CC)CC |
| InChI: | InChI=1/C27H39NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h9,11,13,19-21,24,30,33H,5-8,10,12,14-16H2,1-4H3/p+1/t19-,20-,21-,24+,25-,26-,27-/m0/s1 |
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Potential Energy Epot(MMFF94)=121.245 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 474.618 g/mol | logS: -4.49553 | SlogP: 1.0332 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0712279 | Sterimol/B1: 2.07656 | Sterimol/B2: 4.99493 | Sterimol/B3: 6.56419 | |||
| Sterimol/B4: 6.6921 | Sterimol/L: 20.0229 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 754.79 | Positive charged surface: 522.726 | Negative charged surface: 232.065 | Volume: 474.875 | |||
| Hydrophobic surface: 511.885 | Hydrophilic surface: 242.905 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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