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| SMILES: | OC12C(C(N(C)C)C(=O)C(C(=O)N)C1=O)C(O)C1C(Cc3c(cccc3O)C1C)C2= O |
| InChI: | InChI=1/C22H26N2O7/c1-8-9-5-4-6-12(25)10(9)7-11-13(8)17(26)15-16(24(2)3)18(27)14(21(23)30)20(29)22(15,31)19(11)28/h4-6,8,11,13-17,25-26,31H,7H2,1-3H3,(H2,23,30)/t8-,11-,13+,14+,15-,16+,17-,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=157.999 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 430.457 g/mol | logS: -2.48577 | SlogP: -1.24143 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.240195 | Sterimol/B1: 2.16098 | Sterimol/B2: 4.07667 | Sterimol/B3: 5.50327 | |||
| Sterimol/B4: 7.5559 | Sterimol/L: 14.3688 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 589.128 | Positive charged surface: 416.907 | Negative charged surface: 172.221 | Volume: 375.25 | |||
| Hydrophobic surface: 326.826 | Hydrophilic surface: 262.302 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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