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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)ccc2O)C(OC)=O |
| InChI: | InChI=1/C30H35NO11/c1-6-30(39)11-18(42-19-10-15(31(3)4)25(34)12(2)41-19)20-13(24(30)29(38)40-5)9-14-21(27(20)36)28(37)23-17(33)8-7-16(32)22(23)26(14)35/h7-9,12,15,18-19,24-25,32-34,36,39H,6,10-11H2,1-5H3/p+1/t12-,15-,18-,19+,24-,25+,30+/m0/s1 |
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Potential Energy Epot(MMFF94)=101.981 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 586.614 g/mol | logS: -4.28231 | SlogP: 0.5423 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.11826 | Sterimol/B1: 2.49934 | Sterimol/B2: 4.22353 | Sterimol/B3: 4.40809 | |||
| Sterimol/B4: 12.2704 | Sterimol/L: 18.3964 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 829.274 | Positive charged surface: 609.961 | Negative charged surface: 219.313 | Volume: 522 | |||
| Hydrophobic surface: 547.308 | Hydrophilic surface: 281.966 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 10 | 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: 3 | Oprea's lead like rule: 0 | ||||
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