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| SMILES: | OC1C(NC(=O)NC2CCCCC2)CC(O)(CC1O)C(=O)NC(CC(C)C)C(=O)N |
| InChI: | InChI=1/C20H36N4O6/c1-11(2)8-13(17(21)27)23-18(28)20(30)9-14(16(26)15(25)10-20)24-19(29)22-12-6-4-3-5-7-12/h11-16,25-26,30H,3-10H2,1-2H3,(H2,21,27)(H,23,28)(H2,22,24,29)/t13-,14+,15-,16+,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=62.9718 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 428.53 g/mol | logS: -3.03078 | SlogP: -0.7502 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0716506 | Sterimol/B1: 2.58938 | Sterimol/B2: 4.45278 | Sterimol/B3: 4.68032 | |||
| Sterimol/B4: 6.83616 | Sterimol/L: 19.0629 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 705.273 | Positive charged surface: 531.727 | Negative charged surface: 173.546 | Volume: 408.375 | |||
| Hydrophobic surface: 407.15 | Hydrophilic surface: 298.123 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.