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| SMILES: | ClCC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)Cc1ccc(O)cc1)C(C)C )C)CC(=O)[O-] |
| InChI: | InChI=1/C24H33ClN4O8/c1-12(2)21(24(37)26-13(3)22(35)28-17(10-20(33)34)19(32)11-25)29-23(36)18(27-14(4)30)9-15-5-7-16(31)8-6-15/h5-8,12-13,17-18,21,31H,9-11H2,1-4H3,(H,26,37)(H,27,30)(H,28,35)(H,29,36)(H,33,34)/p-1/t13-,17-,18+,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=68.1643 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 539.993 g/mol | logS: -4.0484 | SlogP: -1.48243 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.133823 | Sterimol/B1: 2.14132 | Sterimol/B2: 3.65939 | Sterimol/B3: 8.25757 | |||
| Sterimol/B4: 9.53135 | Sterimol/L: 20.0277 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 862.236 | Positive charged surface: 471.076 | Negative charged surface: 391.16 | Volume: 492.375 | |||
| Hydrophobic surface: 471.038 | Hydrophilic surface: 391.198 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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: 2 | Oprea's lead like rule: 0 | ||||
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