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| SMILES: | O(C)c1cc(ccc1)C1N(CCCCCC(O)=O)C(=O)C(=O)C1C(=O)c1ccccc1 |
| InChI: | InChI=1/C24H25NO6/c1-31-18-12-8-11-17(15-18)21-20(22(28)16-9-4-2-5-10-16)23(29)24(30)25(21)14-7-3-6-13-19(26)27/h2,4-5,8-12,15,20-21H,3,6-7,13-14H2,1H3,(H,26,27)/t20-,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=95.4076 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.465 g/mol | logS: -4.29439 | SlogP: 3.3872 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104767 | Sterimol/B1: 2.22494 | Sterimol/B2: 2.69941 | Sterimol/B3: 4.92361 | |||
| Sterimol/B4: 10.5941 | Sterimol/L: 17.5748 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 660.466 | Positive charged surface: 436.381 | Negative charged surface: 224.085 | Volume: 399 | |||
| Hydrophobic surface: 452.727 | Hydrophilic surface: 207.739 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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