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| SMILES: | O(C(=O)C1C(C(C(OC)=O)C(=NC1=C)C)c1cc([N+](=O)[O-])ccc1)C1CCC [NH+](C1)Cc1ccccc1 |
| InChI: | InChI=1/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23-26H,2,8,13-14,16-17H2,1,3H3/p+1/t23-,24-,25+,26+/m1/s1 |
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Potential Energy Epot(MMFF94)=89.6535 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 506.579 g/mol | logS: -5.75188 | SlogP: 3.1291 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.116213 | Sterimol/B1: 2.38647 | Sterimol/B2: 4.35014 | Sterimol/B3: 6.60626 | |||
| Sterimol/B4: 8.50191 | Sterimol/L: 21.5391 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 806.799 | Positive charged surface: 505.739 | Negative charged surface: 301.06 | Volume: 488.125 | |||
| Hydrophobic surface: 643.575 | Hydrophilic surface: 163.224 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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