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| SMILES: | OC1C(NC(=O)CC2(CCCC2)CC(=O)[O-])C=C(CC1O)C(=O)NC(Cc1ccc(O)cc 1)C(=O)N |
| InChI: | InChI=1/C25H33N3O8/c26-23(35)18(9-14-3-5-16(29)6-4-14)28-24(36)15-10-17(22(34)19(30)11-15)27-20(31)12-25(13-21(32)33)7-1-2-8-25/h3-6,10,17-19,22,29-30,34H,1-2,7-9,11-13H2,(H2,26,35)(H,27,31)(H,28,36)(H,32,33)/p-1/t17-,18+,19-,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=48.1119 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 502.544 g/mol | logS: -4.00349 | SlogP: -1.46803 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0707185 | Sterimol/B1: 3.75118 | Sterimol/B2: 3.95608 | Sterimol/B3: 4.94241 | |||
| Sterimol/B4: 7.40009 | Sterimol/L: 19.5649 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 752.552 | Positive charged surface: 476.383 | Negative charged surface: 276.17 | Volume: 460 | |||
| Hydrophobic surface: 435.633 | Hydrophilic surface: 316.919 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | 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: 3 | Oprea's lead like rule: 0 | ||||
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