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| SMILES: | O(CC(=O)N1CCC(NC(=O)COC)CC1C(=O)NC(Cc1ccccc1)C(=O)N)CC(=O)[O -] |
| InChI: | InChI=1/C22H30N4O8/c1-33-11-18(27)24-15-7-8-26(19(28)12-34-13-20(29)30)17(10-15)22(32)25-16(21(23)31)9-14-5-3-2-4-6-14/h2-6,15-17H,7-13H2,1H3,(H2,23,31)(H,24,27)(H,25,32)(H,29,30)/p-1/t15-,16+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=102.684 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 477.494 g/mol | logS: -3.20414 | SlogP: -2.91213 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0973654 | Sterimol/B1: 3.62394 | Sterimol/B2: 4.62023 | Sterimol/B3: 7.85775 | |||
| Sterimol/B4: 8.43791 | Sterimol/L: 17.5405 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 770.729 | Positive charged surface: 505.238 | Negative charged surface: 265.49 | Volume: 437.5 | |||
| Hydrophobic surface: 501.011 | Hydrophilic surface: 269.718 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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