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| SMILES: | O1C2(C)C(O)(C3(C(C(OC(=O)CC[NH+](C)C)C2OC(=O)C)C(CCC3O)(C)C) C)C(=O)CC1(C=C)C |
| InChI: | InChI=1/C27H43NO8/c1-10-24(5)15-18(31)27(33)25(6)17(30)11-13-23(3,4)21(25)20(35-19(32)12-14-28(8)9)22(34-16(2)29)26(27,7)36-24/h10,17,20-22,30,33H,1,11-15H2,2-9H3/p+1/t17-,20+,21+,22+,24-,25-,26+,27-/m0/s1 |
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Potential Energy Epot(MMFF94)=138.675 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 510.648 g/mol | logS: -3.70784 | SlogP: 0.6054 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.202948 | Sterimol/B1: 1.969 | Sterimol/B2: 4.53086 | Sterimol/B3: 7.46009 | |||
| Sterimol/B4: 7.7091 | Sterimol/L: 16.368 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 712.494 | Positive charged surface: 526.542 | Negative charged surface: 185.952 | Volume: 506.625 | |||
| Hydrophobic surface: 488.339 | Hydrophilic surface: 224.155 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 8 | ||||||
| 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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