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| SMILES: | O(Cc1ccccc1)C(=O)NCC(=O)N1CCCC1C(=O)NCC(=O)NCC(=O)N1CCCC1C(= O)NC(C(=O)[O-])C |
| InChI: | InChI=1/C27H36N6O9/c1-17(26(39)40)31-25(38)20-10-6-12-33(20)22(35)14-28-21(34)13-29-24(37)19-9-5-11-32(19)23(36)15-30-27(41)42-16-18-7-3-2-4-8-18/h2-4,7-8,17,19-20H,5-6,9-16H2,1H3,(H,28,34)(H,29,37)(H,30,41)(H,31,38)(H,39,40)/p-1/t17-,19-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=94.0084 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 587.61 g/mol | logS: -3.94696 | SlogP: -2.3518 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0723142 | Sterimol/B1: 2.48696 | Sterimol/B2: 6.95198 | Sterimol/B3: 8.86754 | |||
| Sterimol/B4: 9.52088 | Sterimol/L: 23.3313 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 984.998 | Positive charged surface: 636.196 | Negative charged surface: 348.802 | Volume: 535.5 | |||
| Hydrophobic surface: 641.254 | Hydrophilic surface: 343.744 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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