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| SMILES: | OC1C(NC(=O)CC2(CCCC2)CC(=O)[O-])C=C(CC1O)C(=O)NC1CCCNC1=O |
| InChI: | InChI=1/C21H31N3O7/c25-15-9-12(19(30)24-13-4-3-7-22-20(13)31)8-14(18(15)29)23-16(26)10-21(11-17(27)28)5-1-2-6-21/h8,13-15,18,25,29H,1-7,9-11H2,(H,22,31)(H,23,26)(H,24,30)(H,27,28)/p-1/t13-,14+,15+,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=23.2321 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 436.485 g/mol | logS: -2.98246 | SlogP: -1.9916 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0516181 | Sterimol/B1: 2.71823 | Sterimol/B2: 2.9683 | Sterimol/B3: 4.95272 | |||
| Sterimol/B4: 7.72366 | Sterimol/L: 19.4432 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 675.6 | Positive charged surface: 462.702 | Negative charged surface: 212.898 | Volume: 396.625 | |||
| Hydrophobic surface: 419.936 | Hydrophilic surface: 255.664 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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