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| SMILES: | O(C)c1cc(OC)ccc1-c1cc2c(NC(=O)C3N(CCC3NC(=O)CCC(=O)[O-])C2=O )cc1 |
| InChI: | InChI=1/C24H25N3O7/c1-33-14-4-5-15(19(12-14)34-2)13-3-6-17-16(11-13)24(32)27-10-9-18(22(27)23(31)26-17)25-20(28)7-8-21(29)30/h3-6,11-12,18,22H,7-10H2,1-2H3,(H,25,28)(H,26,31)(H,29,30)/p-1/t18-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=107.273 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 466.47 g/mol | logS: -4.8464 | SlogP: 0.5523 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0776827 | Sterimol/B1: 2.28551 | Sterimol/B2: 4.67481 | Sterimol/B3: 6.41146 | |||
| Sterimol/B4: 7.07859 | Sterimol/L: 22.5205 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 753.004 | Positive charged surface: 503.756 | Negative charged surface: 245.602 | Volume: 423.375 | |||
| Hydrophobic surface: 511.888 | Hydrophilic surface: 241.116 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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