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| SMILES: | O(C(=O)c1cc(cc(NC(=O)C[NH2+]C2CCCc3c2cccc3)c1)C(OC)=O)C |
| InChI: | InChI=1/C22H24N2O5/c1-28-21(26)15-10-16(22(27)29-2)12-17(11-15)24-20(25)13-23-19-9-5-7-14-6-3-4-8-18(14)19/h3-4,6,8,10-12,19,23H,5,7,9,13H2,1-2H3,(H,24,25)/p+1/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=75.1798 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.451 g/mol | logS: -4.76174 | SlogP: 1.93477 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0155632 | Sterimol/B1: 2.04784 | Sterimol/B2: 2.96569 | Sterimol/B3: 3.45423 | |||
| Sterimol/B4: 9.3339 | Sterimol/L: 20.1059 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 719.084 | Positive charged surface: 509.651 | Negative charged surface: 209.433 | Volume: 386.375 | |||
| Hydrophobic surface: 573.953 | Hydrophilic surface: 145.131 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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