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| SMILES: | O1C(C)C(O)C([NH+](C)C)CC1OC1CC(O)(CC)C(c2c1c(O)c1c(c2)C(=O)c 2c(C1=O)c(O)ccc2)C(OC)=O |
| InChI: | InChI=1/C30H35NO10/c1-6-30(38)12-19(41-20-11-17(31(3)4)25(33)13(2)40-20)22-15(24(30)29(37)39-5)10-16-23(28(22)36)27(35)21-14(26(16)34)8-7-9-18(21)32/h7-10,13,17,19-20,24-25,32-33,36,38H,6,11-12H2,1-5H3/p+1/t13-,17+,19+,20+,24+,25-,30-/m1/s1 |
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Potential Energy Epot(MMFF94)=106.932 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 570.615 g/mol | logS: -4.64426 | SlogP: 0.8367 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.183541 | Sterimol/B1: 2.71297 | Sterimol/B2: 4.36196 | Sterimol/B3: 5.20111 | |||
| Sterimol/B4: 10.4447 | Sterimol/L: 17.6264 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 798.955 | Positive charged surface: 579.321 | Negative charged surface: 219.634 | Volume: 522.125 | |||
| Hydrophobic surface: 528.387 | Hydrophilic surface: 270.568 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 7 | ||||||
| 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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