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| SMILES: | OC1C(NC(=O)NC2CCCCC2)C=C(CC1O)C(=O)NC(CCC(=O)[O-])C(=O)N |
| InChI: | InChI=1/C19H30N4O7/c20-17(28)12(6-7-15(25)26)22-18(29)10-8-13(16(27)14(24)9-10)23-19(30)21-11-4-2-1-3-5-11/h8,11-14,16,24,27H,1-7,9H2,(H2,20,28)(H,22,29)(H,25,26)(H2,21,23,30)/p-1/t12-,13+,14+,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=3.10418 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.462 g/mol | logS: -2.00767 | SlogP: -2.461 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0581727 | Sterimol/B1: 3.65347 | Sterimol/B2: 3.73091 | Sterimol/B3: 4.70308 | |||
| Sterimol/B4: 6.82254 | Sterimol/L: 19.8641 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 713.745 | Positive charged surface: 468.054 | Negative charged surface: 245.691 | Volume: 387.625 | |||
| Hydrophobic surface: 358.225 | Hydrophilic surface: 355.52 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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