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| SMILES: | OC1C(NC(=O)CC2(CCCC2)CC(=O)[O-])CC(O)(CC1O)C(=O)NC(CC(C)C)C( =O)N |
| InChI: | InChI=1/C22H37N3O8/c1-12(2)7-13(19(23)31)25-20(32)22(33)8-14(18(30)15(26)9-22)24-16(27)10-21(11-17(28)29)5-3-4-6-21/h12-15,18,26,30,33H,3-11H2,1-2H3,(H2,23,31)(H,24,27)(H,25,32)(H,28,29)/p-1/t13-,14+,15-,18-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=68.003 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 470.543 g/mol | logS: -3.89916 | SlogP: -2.1754 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0596461 | Sterimol/B1: 2.79058 | Sterimol/B2: 3.78488 | Sterimol/B3: 4.99554 | |||
| Sterimol/B4: 8.83972 | Sterimol/L: 19.0641 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 756.485 | Positive charged surface: 513.72 | Negative charged surface: 242.765 | Volume: 438.125 | |||
| Hydrophobic surface: 409.529 | Hydrophilic surface: 346.956 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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