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| SMILES: | O1C(C)C(O)C([NH3+])CC1OC1CC(O)Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(O C)ccc3)c2O |
| InChI: | InChI=1/C25H27NO9/c1-9-21(28)13(26)8-16(34-9)35-15-7-10(27)6-12-18(15)25(32)20-19(23(12)30)22(29)11-4-3-5-14(33-2)17(11)24(20)31/h3-5,9-10,13,15-16,21,27-28,30,32H,6-8,26H2,1-2H3/p+1/t9-,10+,13-,15+,16+,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=95.4039 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 486.497 g/mol | logS: -3.6764 | SlogP: 0.44837 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0472125 | Sterimol/B1: 2.19719 | Sterimol/B2: 5.18489 | Sterimol/B3: 5.84391 | |||
| Sterimol/B4: 7.24483 | Sterimol/L: 18.2758 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 721.094 | Positive charged surface: 538.584 | Negative charged surface: 182.51 | Volume: 429.875 | |||
| Hydrophobic surface: 457.4 | Hydrophilic surface: 263.694 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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: 0 | Oprea's lead like rule: 0 | ||||
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