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| SMILES: | O(C(=O)C1C(C(C(OC)=O)C(=NC1=C)C)c1cc([N+](=O)[O-])ccc1)C1CCC N(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/t23-,24-,25-,26+/m0/s1 |
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Potential Energy Epot(MMFF94)=137.606 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 505.571 g/mol | logS: -5.77627 | SlogP: 4.5462 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.138041 | Sterimol/B1: 3.06279 | Sterimol/B2: 3.71015 | Sterimol/B3: 6.7378 | |||
| Sterimol/B4: 10.2689 | Sterimol/L: 18.7911 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 790.892 | Positive charged surface: 490.268 | Negative charged surface: 300.624 | Volume: 476.125 | |||
| Hydrophobic surface: 627.488 | Hydrophilic surface: 163.404 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| 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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