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| SMILES: | O1C(C)C(O)C([NH2+]CCCC)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1= O)c(OC)ccc3)c2O)C(=O)C |
| InChI: | InChI=1/C31H37NO10/c1-5-6-10-32-18-11-21(41-14(2)26(18)34)42-20-13-31(39,15(3)33)12-17-23(20)30(38)25-24(28(17)36)27(35)16-8-7-9-19(40-4)22(16)29(25)37/h7-9,14,18,20-21,26,32,34,36,38-39H,5-6,10-13H2,1-4H3/p+1/t14-,18+,20-,21-,26+,31+/m1/s1 |
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Potential Energy Epot(MMFF94)=113.554 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 584.642 g/mol | logS: -5.13489 | SlogP: 1.52917 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0640123 | Sterimol/B1: 3.35708 | Sterimol/B2: 4.51754 | Sterimol/B3: 5.92794 | |||
| Sterimol/B4: 12.3657 | Sterimol/L: 19.1181 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 890.597 | Positive charged surface: 647.106 | Negative charged surface: 243.491 | Volume: 539 | |||
| Hydrophobic surface: 624.28 | Hydrophilic surface: 266.317 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 10 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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