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| SMILES: | O(C(=O)C(NC(C(=O)N1C2C(CC1C(=O)[O-])CCCC2)C)CCc1ccccc1)CC |
| InChI: | InChI=1/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)/p-1/t16-,18-,19+,20-,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=102.556 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 429.537 g/mol | logS: -4.47039 | SlogP: 1.43857 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.100276 | Sterimol/B1: 2.19636 | Sterimol/B2: 3.46318 | Sterimol/B3: 5.12049 | |||
| Sterimol/B4: 9.89126 | Sterimol/L: 18.7465 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 702.83 | Positive charged surface: 461.487 | Negative charged surface: 241.343 | Volume: 427.875 | |||
| Hydrophobic surface: 572.153 | Hydrophilic surface: 130.677 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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