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| SMILES: | O(C(C)(C)C)C(=O)NC(C(C)C)C(=O)N(C(Cc1ccccc1)C(=O)N(C(C(C)C)C (=O)N(C(C(C)C)C(=O)[O-])C)C)C |
| InChI: | InChI=1/C32H52N4O7/c1-19(2)24(33-31(42)43-32(7,8)9)28(38)34(10)23(18-22-16-14-13-15-17-22)27(37)35(11)25(20(3)4)29(39)36(12)26(21(5)6)30(40)41/h13-17,19-21,23-26H,18H2,1-12H3,(H,33,42)(H,40,41)/p-1/t23-,24-,25+,26+/m1/s1 |
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Potential Energy Epot(MMFF94)=126.224 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 603.781 g/mol | logS: -5.29921 | SlogP: 2.32127 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0837571 | Sterimol/B1: 2.4602 | Sterimol/B2: 3.34131 | Sterimol/B3: 5.35294 | |||
| Sterimol/B4: 10.3334 | Sterimol/L: 20.9577 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 901.035 | Positive charged surface: 604.97 | Negative charged surface: 296.065 | Volume: 623.5 | |||
| Hydrophobic surface: 640.374 | Hydrophilic surface: 260.661 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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: 2 | Oprea's lead like rule: 0 | ||||
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