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| SMILES: | OC12C(C([NH+](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/h4-6,8,11,13,15-17,25-27,31H,7H2,1-3H3,(H2,23,30)/p+1/t8-,11-,13-,15+,16-,17+,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=63.8027 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 431.465 g/mol | logS: -2.56304 | SlogP: -2.03173 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0975078 | Sterimol/B1: 2.23723 | Sterimol/B2: 3.52751 | Sterimol/B3: 5.48466 | |||
| Sterimol/B4: 7.45683 | Sterimol/L: 15.9789 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 609.704 | Positive charged surface: 420.762 | Negative charged surface: 188.942 | Volume: 385.875 | |||
| Hydrophobic surface: 312.114 | Hydrophilic surface: 297.59 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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