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| SMILES: | OC1C(NC(=O)CC2(CCCC2)CC(=O)[O-])CC(O)(CC1O)C(=O)NC(Cc1ccc(O) cc1)C(=O)N |
| InChI: | InChI=1/C25H35N3O9/c26-22(35)16(9-14-3-5-15(29)6-4-14)28-23(36)25(37)10-17(21(34)18(30)11-25)27-19(31)12-24(13-20(32)33)7-1-2-8-24/h3-6,16-18,21,29-30,34,37H,1-2,7-13H2,(H2,26,35)(H,27,31)(H,28,36)(H,32,33)/p-1/t16-,17-,18+,21+,25-/m0/s1 |
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Potential Energy Epot(MMFF94)=65.7349 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 520.559 g/mol | logS: -3.80716 | SlogP: -2.27323 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0659811 | Sterimol/B1: 3.36911 | Sterimol/B2: 4.60623 | Sterimol/B3: 5.5984 | |||
| Sterimol/B4: 7.74233 | Sterimol/L: 19.462 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 760.48 | Positive charged surface: 475.914 | Negative charged surface: 284.565 | Volume: 472.5 | |||
| Hydrophobic surface: 415.545 | Hydrophilic surface: 344.935 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 7 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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