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| SMILES: | O1C(C)C(O)C(NC(=O)CCC[NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3 c(C1=O)c(OC)ccc3)c2O)C(=O)C |
| InChI: | InChI=1/C31H36N2O11/c1-13-26(36)17(33-20(35)8-5-9-32)10-21(43-13)44-19-12-31(41,14(2)34)11-16-23(19)30(40)25-24(28(16)38)27(37)15-6-4-7-18(42-3)22(15)29(25)39/h4,6-7,13,17,19,21,26,36,38,40-41H,5,8-12,32H2,1-3H3,(H,33,35)/p+1/t13-,17-,19-,21+,26-,31+/m1/s1 |
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Potential Energy Epot(MMFF94)=112.426 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 613.64 g/mol | logS: -4.27137 | SlogP: 0.30397 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.155781 | Sterimol/B1: 2.083 | Sterimol/B2: 5.61312 | Sterimol/B3: 9.07648 | |||
| Sterimol/B4: 10.0665 | Sterimol/L: 21.2378 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 914.012 | Positive charged surface: 659.985 | Negative charged surface: 254.027 | Volume: 548 | |||
| Hydrophobic surface: 567.182 | Hydrophilic surface: 346.83 | |||||
| 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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