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| SMILES: | O=C(N1CC(NC(=O)C2CC2)CC1C(=O)[O-])C1CCCCC1C(=O)N1CC(NC(=O)c2 n(ccc2)C)CC1C(=O)[O-] |
| InChI: | InChI=1/C28H37N5O8/c1-31-10-4-7-20(31)24(35)30-17-12-22(28(40)41)33(14-17)26(37)19-6-3-2-5-18(19)25(36)32-13-16(11-21(32)27(38)39)29-23(34)15-8-9-15/h4,7,10,15-19,21-22H,2-3,5-6,8-9,11-14H2,1H3,(H,29,34)(H,30,35)(H,38,39)(H,40,41)/p-2/t16-,17-,18+,19-,21-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=72.9508 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 569.615 g/mol | logS: -2.94533 | SlogP: -2.1145 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0715525 | Sterimol/B1: 2.3081 | Sterimol/B2: 3.61791 | Sterimol/B3: 7.64645 | |||
| Sterimol/B4: 8.71336 | Sterimol/L: 22.1534 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 860.892 | Positive charged surface: 544.791 | Negative charged surface: 316.101 | Volume: 519.875 | |||
| Hydrophobic surface: 587.113 | Hydrophilic surface: 273.779 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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