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| SMILES: | O1C(C)C(O)C([NH+](C)C)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O )c(OC)ccc3)c2O)C(=O)CO |
| InChI: | InChI=1/C29H33NO11/c1-12-24(33)15(30(2)3)8-19(40-12)41-17-10-29(38,18(32)11-31)9-14-21(17)28(37)23-22(26(14)35)25(34)13-6-5-7-16(39-4)20(13)27(23)36/h5-7,12,15,17,19,24,31,33,35,37-38H,8-11H2,1-4H3/p+1/t12-,15-,17+,19+,24-,29+/m1/s1 |
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Potential Energy Epot(MMFF94)=118.986 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 572.587 g/mol | logS: -4.01174 | SlogP: -0.71743 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0514629 | Sterimol/B1: 2.25424 | Sterimol/B2: 5.27115 | Sterimol/B3: 6.97223 | |||
| Sterimol/B4: 8.1415 | Sterimol/L: 18.4094 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 800.29 | Positive charged surface: 581.97 | Negative charged surface: 218.32 | Volume: 507.5 | |||
| Hydrophobic surface: 490.766 | Hydrophilic surface: 309.524 | |||||
| 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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