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| SMILES: | O1C(C)C(O)C([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(c2)C(=O)c2c(C1=O )c(OC)ccc2)C(=O)C |
| InChI: | InChI=1/C27H29NO9/c1-11-23(30)16(28)8-19(36-11)37-18-10-27(34,12(2)29)9-13-7-15-22(25(32)20(13)18)26(33)21-14(24(15)31)5-4-6-17(21)35-3/h4-7,11,16,18-19,23,30,32,34H,8-10,28H2,1-3H3/p+1/t11-,16+,18+,19-,23+,27-/m0/s1 |
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Potential Energy Epot(MMFF94)=119.877 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 512.535 g/mol | logS: -4.37706 | SlogP: 0.70197 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.073581 | Sterimol/B1: 2.19535 | Sterimol/B2: 5.01168 | Sterimol/B3: 6.02065 | |||
| Sterimol/B4: 10.0199 | Sterimol/L: 17.1741 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 764.138 | Positive charged surface: 547.245 | Negative charged surface: 216.893 | Volume: 461.125 | |||
| Hydrophobic surface: 498.013 | Hydrophilic surface: 266.125 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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