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| SMILES: | O=C(N\C(=C/c1cc([N+](=O)[O-])ccc1)\C(=O)NC(CC(C)C)C(=O)[O-]) c1ccc(cc1)C |
| InChI: | InChI=1/C23H25N3O6/c1-14(2)11-20(23(29)30)25-22(28)19(13-16-5-4-6-18(12-16)26(31)32)24-21(27)17-9-7-15(3)8-10-17/h4-10,12-14,20H,11H2,1-3H3,(H,24,27)(H,25,28)(H,29,30)/p-1/b19-13+/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=106.16 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 438.46 g/mol | logS: -7.12271 | SlogP: 1.95492 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0679261 | Sterimol/B1: 4.04286 | Sterimol/B2: 4.55202 | Sterimol/B3: 5.83779 | |||
| Sterimol/B4: 6.15699 | Sterimol/L: 18.0213 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 703.223 | Positive charged surface: 369.644 | Negative charged surface: 333.579 | Volume: 412.375 | |||
| Hydrophobic surface: 462.538 | Hydrophilic surface: 240.685 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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