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| SMILES: | O1C(C)C(O)C(NC(=O)CC[NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c (C1=O)c(OC)ccc3)c2O)C(=O)C |
| InChI: | InChI=1/C30H34N2O11/c1-12-25(35)16(32-19(34)7-8-31)9-20(42-12)43-18-11-30(40,13(2)33)10-15-22(18)29(39)24-23(27(15)37)26(36)14-5-4-6-17(41-3)21(14)28(24)38/h4-6,12,16,18,20,25,35,37,39-40H,7-11,31H2,1-3H3,(H,32,34)/p+1/t12-,16+,18+,20-,25+,30-/m0/s1 |
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Potential Energy Epot(MMFF94)=109.087 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 599.613 g/mol | logS: -4.0696 | SlogP: -0.08613 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.139484 | Sterimol/B1: 2.25697 | Sterimol/B2: 7.30834 | Sterimol/B3: 7.78459 | |||
| Sterimol/B4: 9.41858 | Sterimol/L: 19.8981 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 889.639 | Positive charged surface: 646.972 | Negative charged surface: 242.667 | Volume: 532.75 | |||
| Hydrophobic surface: 546.042 | Hydrophilic surface: 343.597 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 11 | 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: 3 | Oprea's lead like rule: 0 | ||||
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