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| SMILES: | OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)COC(=O)C[NH +](CC)CC |
| InChI: | InChI=1/C27H41NO6/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/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3/p+1/t19-,20-,21-,24+,25-,26-,27-/m0/s1 |
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Potential Energy Epot(MMFF94)=122.689 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 476.634 g/mol | logS: -4.0734 | SlogP: 1.2572 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0759926 | Sterimol/B1: 2.04757 | Sterimol/B2: 4.86161 | Sterimol/B3: 6.51615 | |||
| Sterimol/B4: 6.62489 | Sterimol/L: 19.659 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 755.663 | Positive charged surface: 531.243 | Negative charged surface: 224.421 | Volume: 479.5 | |||
| Hydrophobic surface: 520.088 | Hydrophilic surface: 235.575 | |||||
| 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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