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| SMILES: | O=C(NCCCCC(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)N)C)C12CC3CC(C1)CC (C2)C3 |
| InChI: | InChI=1/C24H38N4O6/c1-14(22(33)28-18(21(25)32)5-6-20(30)31)27-19(29)4-2-3-7-26-23(34)24-11-15-8-16(12-24)10-17(9-15)13-24/h14-18H,2-13H2,1H3,(H2,25,32)(H,26,34)(H,27,29)(H,28,33)(H,30,31)/p-1/t14-,15-,16+,17-,18+,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=48.8646 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 477.582 g/mol | logS: -4.73733 | SlogP: -0.5058 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0300365 | Sterimol/B1: 2.25751 | Sterimol/B2: 3.92651 | Sterimol/B3: 4.20513 | |||
| Sterimol/B4: 7.48295 | Sterimol/L: 24.8439 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 820.14 | Positive charged surface: 568.816 | Negative charged surface: 251.324 | Volume: 456.5 | |||
| Hydrophobic surface: 506.234 | Hydrophilic surface: 313.906 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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