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| SMILES: | Oc1c(N)c(ccc1C)C(=O)NC(C(O)C)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O) N(CC(=O)[O-])C |
| InChI: | InChI=1/C25H37N5O8/c1-12(2)19(25(38)30-10-6-7-16(30)24(37)29(5)11-17(32)33)27-23(36)20(14(4)31)28-22(35)15-9-8-13(3)21(34)18(15)26/h8-9,12,14,16,19-20,31,34H,6-7,10-11,26H2,1-5H3,(H,27,36)(H,28,35)(H,32,33)/p-1/t14-,16-,19+,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=133.087 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 534.59 g/mol | logS: -3.02023 | SlogP: -1.89788 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0772452 | Sterimol/B1: 2.1428 | Sterimol/B2: 5.44599 | Sterimol/B3: 6.86564 | |||
| Sterimol/B4: 7.09677 | Sterimol/L: 21.512 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 840.043 | Positive charged surface: 547.37 | Negative charged surface: 292.673 | Volume: 500.5 | |||
| Hydrophobic surface: 517.707 | Hydrophilic surface: 322.336 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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: 2 | Oprea's lead like rule: 0 | ||||
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