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| SMILES: | o1cccc1C(=O)NCCC(OCC(=O)NC(C)C12CC3CC(C1)CC(C2)C3)=O |
| InChI: | InChI=1/C22H30N2O5/c1-14(22-10-15-7-16(11-22)9-17(8-15)12-22)24-19(25)13-29-20(26)4-5-23-21(27)18-3-2-6-28-18/h2-3,6,14-17H,4-5,7-13H2,1H3,(H,23,27)(H,24,25)/t14-,15-,16+,17-,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=65.546 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.491 g/mol | logS: -5.79017 | SlogP: 2.6638 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0318527 | Sterimol/B1: 2.12227 | Sterimol/B2: 2.58032 | Sterimol/B3: 5.1648 | |||
| Sterimol/B4: 6.63931 | Sterimol/L: 23.2425 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 703.491 | Positive charged surface: 479.035 | Negative charged surface: 224.455 | Volume: 387.625 | |||
| Hydrophobic surface: 548.808 | Hydrophilic surface: 154.683 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.