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| SMILES: | O1CCCC1CNC(=O)/C(/NC(=O)c1ccc(OC)cc1)=C/c1cc([N+](=O)[O-])cc c1 |
| InChI: | InChI=1/C22H23N3O6/c1-30-18-9-7-16(8-10-18)21(26)24-20(22(27)23-14-19-6-3-11-31-19)13-15-4-2-5-17(12-15)25(28)29/h2,4-5,7-10,12-13,19H,3,6,11,14H2,1H3,(H,23,27)(H,24,26)/b20-13+/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=142.394 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.441 g/mol | logS: -5.57848 | SlogP: 2.6695 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0792479 | Sterimol/B1: 3.68136 | Sterimol/B2: 5.21517 | Sterimol/B3: 5.89096 | |||
| Sterimol/B4: 6.52296 | Sterimol/L: 18.1898 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 702.506 | Positive charged surface: 436.799 | Negative charged surface: 265.707 | Volume: 388.25 | |||
| Hydrophobic surface: 556.419 | Hydrophilic surface: 146.087 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules: no related molecules available.