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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-/m1/s1 |
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Potential Energy Epot(MMFF94)=84.3261 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: 0.182587 | Sterimol/B1: 2.20699 | Sterimol/B2: 4.44152 | Sterimol/B3: 4.46709 | |||
| Sterimol/B4: 8.0569 | Sterimol/L: 14.8484 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 619.058 | Positive charged surface: 411.807 | Negative charged surface: 207.251 | Volume: 390 | |||
| Hydrophobic surface: 302.677 | Hydrophilic surface: 316.381 | |||||
| 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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