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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C)C(=O)NC(C(C)C)C(=O)NC(C(=O)NC(CC(=O)[O -])C(=O)Nc1ccc([N+](=O)[O-])cc1)C |
| InChI: | InChI=1/C29H36N6O10/c1-15(2)25(34-28(42)22(31-17(4)36)13-18-5-11-21(37)12-6-18)29(43)30-16(3)26(40)33-23(14-24(38)39)27(41)32-19-7-9-20(10-8-19)35(44)45/h5-12,15-16,22-23,25,37H,13-14H2,1-4H3,(H,30,43)(H,31,36)(H,32,41)(H,33,40)(H,34,42)(H,38,39)/p-1/t16-,22+,23-,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=86.8442 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 627.631 g/mol | logS: -5.73843 | SlogP: -0.74343 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0715711 | Sterimol/B1: 2.83723 | Sterimol/B2: 3.31584 | Sterimol/B3: 7.44231 | |||
| Sterimol/B4: 10.5837 | Sterimol/L: 26.4504 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 976.766 | Positive charged surface: 529.403 | Negative charged surface: 447.363 | Volume: 569.625 | |||
| Hydrophobic surface: 576.301 | Hydrophilic surface: 400.465 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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