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| SMILES: | OC12C(Cc3c(C1=O)c(O)c1c(cccc1O)c3C)C([NH+](C)C)C([O-])C(C(=O )N)C2=O |
| InChI: | InChI=1/C22H23N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,15-16,18,25-26,31H,7H2,1-3H3,(H2,23,30)/q-1/p+1/t11-,15-,16+,18+,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=75.3177 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 428.441 g/mol | logS: -3.63306 | SlogP: -1.35811 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.113877 | Sterimol/B1: 2.39898 | Sterimol/B2: 3.6723 | Sterimol/B3: 4.74363 | |||
| Sterimol/B4: 7.99371 | Sterimol/L: 15.2217 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 609.458 | Positive charged surface: 377.002 | Negative charged surface: 221.354 | Volume: 375.125 | |||
| Hydrophobic surface: 332.428 | Hydrophilic surface: 277.03 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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